acetylene;10-(1,1-difluoro-2,5-dimethylhexoxy)-6,7-dimethylundec-1-ene;(3E,7E)-3,7-difluoro-5-methylidene-2-(trifluoromethoxy)nona-1,3,7-triene

C34H53F7O2 — CID 143908485

IUPACacetylene;10-(1,1-difluoro-2,5-dimethylhexoxy)-6,7-dimethylundec-1-ene;(3E,7E)-3,7-difluoro-5-methylidene-2-(trifluoromethoxy)nona-1,3,7-triene
SMILESC#C.C=C(/C=C(/F)C(=C)OC(F)(F)F)C/C(F)=C\C.C=CCCCC(C)C(C)CCC(C)OC(F)(F)C(C)CCC(C)C
InChIInChI=1S/C21H40F2O.C11H11F5O.C2H2/c1-8-9-10-11-17(4)18(5)13-15-20(7)24-21(22,23)19(6)14-12-16(2)3;1-4-9(12)5-7(2)6-10(13)8(3)17-11(14,15)16;1-2/h8,16-20H,1,9-15H2,2-7H3;4,6H,2-3,5H2,1H3;1-2H/b;9-4+,10-6+;
InChIKeyUXNQPWUSKZOYCG-VTCKCUKMSA-N
MW626.78 g/mol
LogP12.42
Rot. Bonds19

About acetylene;10-(1,1-difluoro-2,5-dimethylhexoxy)-6,7-dimethylundec-1-ene;(3E,7E)-3,7-difluoro-5-methylidene-2-(trifluoromethoxy)nona-1,3,7-triene

acetylene;10-(1,1-difluoro-2,5-dimethylhexoxy)-6,7-dimethylundec-1-ene;(3E,7E)-3,7-difluoro-5-methylidene-2-(trifluoromethoxy)nona-1,3,7-triene (PubChem CID 143908485) has the molecular formula C34H53F7O2 and a molecular weight of 626.78 g/mol. Its IUPAC name is acetylene;10-(1,1-difluoro-2,5-dimethylhexoxy)-6,7-dimethylundec-1-ene;(3E,7E)-3,7-difluoro-5-methylidene-2-(trifluoromethoxy)nona-1,3,7-triene.

Molecular Properties

Compound Nameacetylene;10-(1,1-difluoro-2,5-dimethylhexoxy)-6,7-dimethylundec-1-ene;(3E,7E)-3,7-difluoro-5-methylidene-2-(trifluoromethoxy)nona-1,3,7-triene
PubChem CID143908485
Molecular FormulaC34H53F7O2
Molecular Weight626.78 g/mol
Exact Mass626.39
IUPAC Nameacetylene;10-(1,1-difluoro-2,5-dimethylhexoxy)-6,7-dimethylundec-1-ene;(3E,7E)-3,7-difluoro-5-methylidene-2-(trifluoromethoxy)nona-1,3,7-triene
SMILESC#C.C=C(/C=C(/F)C(=C)OC(F)(F)F)C/C(F)=C\C.C=CCCCC(C)C(C)CCC(C)OC(F)(F)C(C)CCC(C)C
InChIInChI=1S/C21H40F2O.C11H11F5O.C2H2/c1-8-9-10-11-17(4)18(5)13-15-20(7)24-21(22,23)19(6)14-12-16(2)3;1-4-9(12)5-7(2)6-10(13)8(3)17-11(14,15)16;1-2/h8,16-20H,1,9-15H2,2-7H3;4,6H,2-3,5H2,1H3;1-2H/b;9-4+,10-6+;
InChIKeyUXNQPWUSKZOYCG-VTCKCUKMSA-N
XLogP12.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;10-(1,1-difluoro-2,5-dimethylhexoxy)-6,7-dimethylundec-1-ene;(3E,7E)-3,7-difluoro-5-methylidene-2-(trifluoromethoxy)nona-1,3,7-triene with MolForge

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Related Compounds

3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene
CID 88953374
2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane
CID 88953413
(5S)-5-[(2S)-4-[difluoro-[(2R)-2-fluoro-4-[4-[(1S)-4-propylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]methoxy]-2,6-difluorocyclohexyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexene
CID 90179735
(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11-tetraene
CID 143772513
(3Z,7Z,11Z,14E)-3,4,11,12-tetrafluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-propoxydocosa-1,3,7,11,14-pentaene
CID 143772553
(3Z,7Z,11Z,14E)-3,4,11,12-tetrafluoro-14,17,18-trimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene
CID 143772555
(3Z,7Z,11Z,14E)-3,4,11,12-tetrafluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene
CID 143772774
(3Z,7Z,11Z,14E)-3,4,11,12-tetrafluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene
CID 143772796
(3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene
CID 143772804
(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17,18-trimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11-tetraene
CID 143772829
(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-propoxydocosa-1,3,7,11-tetraene
CID 143772833
(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene
CID 143772867

Frequently Asked Questions

What is the IUPAC name of acetylene;10-(1,1-difluoro-2,5-dimethylhexoxy)-6,7-dimethylundec-1-ene;(3E,7E)-3,7-difluoro-5-methylidene-2-(trifluoromethoxy)nona-1,3,7-triene?
The IUPAC name of acetylene;10-(1,1-difluoro-2,5-dimethylhexoxy)-6,7-dimethylundec-1-ene;(3E,7E)-3,7-difluoro-5-methylidene-2-(trifluoromethoxy)nona-1,3,7-triene (CID 143908485) is acetylene;10-(1,1-difluoro-2,5-dimethylhexoxy)-6,7-dimethylundec-1-ene;(3E,7E)-3,7-difluoro-5-methylidene-2-(trifluoromethoxy)nona-1,3,7-triene.
What is the SMILES notation for acetylene;10-(1,1-difluoro-2,5-dimethylhexoxy)-6,7-dimethylundec-1-ene;(3E,7E)-3,7-difluoro-5-methylidene-2-(trifluoromethoxy)nona-1,3,7-triene?
The canonical SMILES for acetylene;10-(1,1-difluoro-2,5-dimethylhexoxy)-6,7-dimethylundec-1-ene;(3E,7E)-3,7-difluoro-5-methylidene-2-(trifluoromethoxy)nona-1,3,7-triene is C#C.C=C(/C=C(/F)C(=C)OC(F)(F)F)C/C(F)=C\C.C=CCCCC(C)C(C)CCC(C)OC(F)(F)C(C)CCC(C)C.
What is the InChIKey of acetylene;10-(1,1-difluoro-2,5-dimethylhexoxy)-6,7-dimethylundec-1-ene;(3E,7E)-3,7-difluoro-5-methylidene-2-(trifluoromethoxy)nona-1,3,7-triene?
The InChIKey is UXNQPWUSKZOYCG-VTCKCUKMSA-N. The full InChI is InChI=1S/C21H40F2O.C11H11F5O.C2H2/c1-8-9-10-11-17(4)18(5)13-15-20(7)24-21(22,23)19(6)14-12-16(2)3;1-4-9(12)5-7(2)6-10(13)8(3)17-11(14,15)16;1-2/h8,16-20H,1,9-15H2,2-7H3;4,6H,2-3,5H2,1H3;1-2H/b;9-4+,10-6+;.
What are the key properties of acetylene;10-(1,1-difluoro-2,5-dimethylhexoxy)-6,7-dimethylundec-1-ene;(3E,7E)-3,7-difluoro-5-methylidene-2-(trifluoromethoxy)nona-1,3,7-triene?
acetylene;10-(1,1-difluoro-2,5-dimethylhexoxy)-6,7-dimethylundec-1-ene;(3E,7E)-3,7-difluoro-5-methylidene-2-(trifluoromethoxy)nona-1,3,7-triene has a molecular weight of 626.78 g/mol, XLogP of 12.42, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;10-(1,1-difluoro-2,5-dimethylhexoxy)-6,7-dimethylundec-1-ene;(3E,7E)-3,7-difluoro-5-methylidene-2-(trifluoromethoxy)nona-1,3,7-triene is sourced from PubChem (CID 143908485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).