ethane;formaldehyde;(3Z,7Z,11Z)-2-methoxy-3-(methoxymethyl)-4,7,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene

C31H52O3 — CID 145122871

IUPACethane;formaldehyde;(3Z,7Z,11Z)-2-methoxy-3-(methoxymethyl)-4,7,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene
SMILESC=C(C(=C)/C(C)=C(/COC)C(=C)OC)/C(C)=C\C(=C)C(C)/C=C\C(C)CC.C=CC.C=O.CC
InChIInChI=1S/C25H38O2.C3H6.C2H6.CH2O/c1-12-17(2)13-14-18(3)19(4)15-20(5)21(6)22(7)23(8)25(16-26-10)24(9)27-11;1-3-2;2*1-2/h13-15,17-18H,4,6-7,9,12,16H2,1-3,5,8,10-11H3;3H,1H2,2H3;1-2H3;1H2/b14-13-,20-15-,25-23-;;;
InChIKeyLFIAOIWEPKFNBK-RMFTWOQVSA-N
MW472.75 g/mol
LogP9.00
Rot. Bonds12

About ethane;formaldehyde;(3Z,7Z,11Z)-2-methoxy-3-(methoxymethyl)-4,7,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene

ethane;formaldehyde;(3Z,7Z,11Z)-2-methoxy-3-(methoxymethyl)-4,7,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene (PubChem CID 145122871) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is ethane;formaldehyde;(3Z,7Z,11Z)-2-methoxy-3-(methoxymethyl)-4,7,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene.

Molecular Properties

Compound Nameethane;formaldehyde;(3Z,7Z,11Z)-2-methoxy-3-(methoxymethyl)-4,7,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene
PubChem CID145122871
Molecular FormulaC31H52O3
Molecular Weight472.75 g/mol
Exact Mass472.39
IUPAC Nameethane;formaldehyde;(3Z,7Z,11Z)-2-methoxy-3-(methoxymethyl)-4,7,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene
SMILESC=C(C(=C)/C(C)=C(/COC)C(=C)OC)/C(C)=C\C(=C)C(C)/C=C\C(C)CC.C=CC.C=O.CC
InChIInChI=1S/C25H38O2.C3H6.C2H6.CH2O/c1-12-17(2)13-14-18(3)19(4)15-20(5)21(6)22(7)23(8)25(16-26-10)24(9)27-11;1-3-2;2*1-2/h13-15,17-18H,4,6-7,9,12,16H2,1-3,5,8,10-11H3;3H,1H2,2H3;1-2H3;1H2/b14-13-,20-15-,25-23-;;;
InChIKeyLFIAOIWEPKFNBK-RMFTWOQVSA-N
XLogP9.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene
CID 145122182
(3Z,7E,11E,15Z)-7,11-difluoro-2-methoxy-3-(methoxymethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11,15-pentaene
CID 145122282
(4R,5E,7Z)-7-(ethoxymethyl)-6-methoxy-4-methyl-5-prop-1-en-2-ylnona-1,5,7-triene
CID 89169285
formaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene
CID 145121951
ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal
CID 145122097
acetaldehyde;ethene;(3Z,7E)-2-methoxy-7-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-1-ene
CID 145122105
acetaldehyde;(3Z,7Z,11Z)-12-but-1-en-2-yl-2-methoxy-8,14-dimethyl-5,6,9,10-tetramethylidenepentadeca-1,3,7,11,14-pentaene;ethane
CID 145122124
formaldehyde;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-1-ene
CID 145122161
ethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-1-ene
CID 145122167
(3Z,7Z,11Z)-7-ethyl-2-methoxy-3-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal
CID 145122268
ethene;(3Z,7E,11Z)-7-fluoro-2-methoxy-4-(2-methoxyethyl)-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene
CID 145122387
fluoromethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene
CID 145122444

Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;(3Z,7Z,11Z)-2-methoxy-3-(methoxymethyl)-4,7,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene?
The IUPAC name of ethane;formaldehyde;(3Z,7Z,11Z)-2-methoxy-3-(methoxymethyl)-4,7,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene (CID 145122871) is ethane;formaldehyde;(3Z,7Z,11Z)-2-methoxy-3-(methoxymethyl)-4,7,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene.
What is the SMILES notation for ethane;formaldehyde;(3Z,7Z,11Z)-2-methoxy-3-(methoxymethyl)-4,7,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene?
The canonical SMILES for ethane;formaldehyde;(3Z,7Z,11Z)-2-methoxy-3-(methoxymethyl)-4,7,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene is C=C(C(=C)/C(C)=C(/COC)C(=C)OC)/C(C)=C\C(=C)C(C)/C=C\C(C)CC.C=CC.C=O.CC.
What is the InChIKey of ethane;formaldehyde;(3Z,7Z,11Z)-2-methoxy-3-(methoxymethyl)-4,7,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene?
The InChIKey is LFIAOIWEPKFNBK-RMFTWOQVSA-N. The full InChI is InChI=1S/C25H38O2.C3H6.C2H6.CH2O/c1-12-17(2)13-14-18(3)19(4)15-20(5)21(6)22(7)23(8)25(16-26-10)24(9)27-11;1-3-2;2*1-2/h13-15,17-18H,4,6-7,9,12,16H2,1-3,5,8,10-11H3;3H,1H2,2H3;1-2H3;1H2/b14-13-,20-15-,25-23-;;;.
What are the key properties of ethane;formaldehyde;(3Z,7Z,11Z)-2-methoxy-3-(methoxymethyl)-4,7,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene?
ethane;formaldehyde;(3Z,7Z,11Z)-2-methoxy-3-(methoxymethyl)-4,7,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene has a molecular weight of 472.75 g/mol, XLogP of 9.00, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;(3Z,7Z,11Z)-2-methoxy-3-(methoxymethyl)-4,7,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene is sourced from PubChem (CID 145122871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).