but-1-ene;(3Z,7Z,15E)-7,8,15-trifluoro-17-methoxy-10,13-dimethyl-5,6,9,14-tetramethylideneoctadeca-1,3,7,15,17-pentaen-2-ol

C29H39F3O2 — CID 143909237

IUPACbut-1-ene;(3Z,7Z,15E)-7,8,15-trifluoro-17-methoxy-10,13-dimethyl-5,6,9,14-tetramethylideneoctadeca-1,3,7,15,17-pentaen-2-ol
SMILESC=C(O)/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)C(C)CCC(C)C(=C)/C(F)=C\C(=C)OC.C=CCC
InChIInChI=1S/C25H31F3O2.C4H8/c1-15(20(6)23(26)14-19(5)30-9)10-11-16(2)21(7)24(27)25(28)22(8)17(3)12-13-18(4)29;1-3-4-2/h12-16,29H,3-8,10-11H2,1-2,9H3;3H,1,4H2,2H3/b13-12-,23-14+,25-24-;
InChIKeyMZTXQPXOOYOEAO-IPPWUOIXSA-N
MW476.62 g/mol
LogP9.64
Rot. Bonds14

About but-1-ene;(3Z,7Z,15E)-7,8,15-trifluoro-17-methoxy-10,13-dimethyl-5,6,9,14-tetramethylideneoctadeca-1,3,7,15,17-pentaen-2-ol

but-1-ene;(3Z,7Z,15E)-7,8,15-trifluoro-17-methoxy-10,13-dimethyl-5,6,9,14-tetramethylideneoctadeca-1,3,7,15,17-pentaen-2-ol (PubChem CID 143909237) has the molecular formula C29H39F3O2 and a molecular weight of 476.62 g/mol. Its IUPAC name is but-1-ene;(3Z,7Z,15E)-7,8,15-trifluoro-17-methoxy-10,13-dimethyl-5,6,9,14-tetramethylideneoctadeca-1,3,7,15,17-pentaen-2-ol.

Molecular Properties

Compound Namebut-1-ene;(3Z,7Z,15E)-7,8,15-trifluoro-17-methoxy-10,13-dimethyl-5,6,9,14-tetramethylideneoctadeca-1,3,7,15,17-pentaen-2-ol
PubChem CID143909237
Molecular FormulaC29H39F3O2
Molecular Weight476.62 g/mol
Exact Mass476.29
IUPAC Namebut-1-ene;(3Z,7Z,15E)-7,8,15-trifluoro-17-methoxy-10,13-dimethyl-5,6,9,14-tetramethylideneoctadeca-1,3,7,15,17-pentaen-2-ol
SMILESC=C(O)/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)C(C)CCC(C)C(=C)/C(F)=C\C(=C)OC.C=CCC
InChIInChI=1S/C25H31F3O2.C4H8/c1-15(20(6)23(26)14-19(5)30-9)10-11-16(2)21(7)24(27)25(28)22(8)17(3)12-13-18(4)29;1-3-4-2/h12-16,29H,3-8,10-11H2,1-2,9H3;3H,1,4H2,2H3/b13-12-,23-14+,25-24-;
InChIKeyMZTXQPXOOYOEAO-IPPWUOIXSA-N
XLogP9.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze but-1-ene;(3Z,7Z,15E)-7,8,15-trifluoro-17-methoxy-10,13-dimethyl-5,6,9,14-tetramethylideneoctadeca-1,3,7,15,17-pentaen-2-ol with MolForge

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Related Compounds

(3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene
CID 88953273
(1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene
CID 126727542
(3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene
CID 137398084
(3Z,7Z)-3,4-difluoro-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,14-tetraen-2-ol
CID 138534857
1-[(3Z,4E,8Z)-10-(difluoromethoxy)-3-ethylidene-5-fluoro-6,7-dimethylideneundeca-4,8,10-trienyl]-4-methylcyclohexane
CID 141898719
1-[(4Z,8Z)-10-(difluoromethoxy)-3,6,7-trimethylideneundeca-4,8,10-trienyl]-4-methylcyclohexane
CID 141898720
(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]octadeca-1,3,7,11-tetraene
CID 143772369
(3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
CID 143772417
(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene
CID 143772470
(3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-propoxyoctadeca-1,3,7,11-tetraene
CID 143772475
(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,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
CID 143772534

Frequently Asked Questions

What is the IUPAC name of but-1-ene;(3Z,7Z,15E)-7,8,15-trifluoro-17-methoxy-10,13-dimethyl-5,6,9,14-tetramethylideneoctadeca-1,3,7,15,17-pentaen-2-ol?
The IUPAC name of but-1-ene;(3Z,7Z,15E)-7,8,15-trifluoro-17-methoxy-10,13-dimethyl-5,6,9,14-tetramethylideneoctadeca-1,3,7,15,17-pentaen-2-ol (CID 143909237) is but-1-ene;(3Z,7Z,15E)-7,8,15-trifluoro-17-methoxy-10,13-dimethyl-5,6,9,14-tetramethylideneoctadeca-1,3,7,15,17-pentaen-2-ol.
What is the SMILES notation for but-1-ene;(3Z,7Z,15E)-7,8,15-trifluoro-17-methoxy-10,13-dimethyl-5,6,9,14-tetramethylideneoctadeca-1,3,7,15,17-pentaen-2-ol?
The canonical SMILES for but-1-ene;(3Z,7Z,15E)-7,8,15-trifluoro-17-methoxy-10,13-dimethyl-5,6,9,14-tetramethylideneoctadeca-1,3,7,15,17-pentaen-2-ol is C=C(O)/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)C(C)CCC(C)C(=C)/C(F)=C\C(=C)OC.C=CCC.
What is the InChIKey of but-1-ene;(3Z,7Z,15E)-7,8,15-trifluoro-17-methoxy-10,13-dimethyl-5,6,9,14-tetramethylideneoctadeca-1,3,7,15,17-pentaen-2-ol?
The InChIKey is MZTXQPXOOYOEAO-IPPWUOIXSA-N. The full InChI is InChI=1S/C25H31F3O2.C4H8/c1-15(20(6)23(26)14-19(5)30-9)10-11-16(2)21(7)24(27)25(28)22(8)17(3)12-13-18(4)29;1-3-4-2/h12-16,29H,3-8,10-11H2,1-2,9H3;3H,1,4H2,2H3/b13-12-,23-14+,25-24-;.
What are the key properties of but-1-ene;(3Z,7Z,15E)-7,8,15-trifluoro-17-methoxy-10,13-dimethyl-5,6,9,14-tetramethylideneoctadeca-1,3,7,15,17-pentaen-2-ol?
but-1-ene;(3Z,7Z,15E)-7,8,15-trifluoro-17-methoxy-10,13-dimethyl-5,6,9,14-tetramethylideneoctadeca-1,3,7,15,17-pentaen-2-ol has a molecular weight of 476.62 g/mol, XLogP of 9.64, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;(3Z,7Z,15E)-7,8,15-trifluoro-17-methoxy-10,13-dimethyl-5,6,9,14-tetramethylideneoctadeca-1,3,7,15,17-pentaen-2-ol is sourced from PubChem (CID 143909237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).