anisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene

C94H176O2 — CID 157129760

IUPACanisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene
SMILESC=C(CCCCCCCC)CCCCCCCCCC.CCCCCCC/C=C(/C)CCCCCCCCCC.CCCCCCCCC/C=C(/C)CCCCCCCC.CCCCCCCCCCC(C)(CCCCCCCC)c1ccc(OC)cc1.COc1ccccc1
InChIInChI=1S/C27H48O.3C20H40.C7H8O/c1-5-7-9-11-13-14-16-18-24-27(3,23-17-15-12-10-8-6-2)25-19-21-26(28-4)22-20-25;3*1-4-6-8-10-12-13-15-17-19-20(3)18-16-14-11-9-7-5-2;1-8-7-5-3-2-4-6-7/h19-22H,5-18,23-24H2,1-4H3;19H,4-18H2,1-3H3;18H,4-17,19H2,1-3H3;3-19H2,1-2H3;2-6H,1H3/b;20-19-;20-18-;;
InChIKeyAIXQUVHOMFKUMB-PFMKWVBISA-N
MW1338.44 g/mol
LogP34.40
Rot. Bonds65

About anisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene

anisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene (PubChem CID 157129760) has the molecular formula C94H176O2 and a molecular weight of 1338.44 g/mol. Its IUPAC name is anisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene.

Molecular Properties

Compound Nameanisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene
PubChem CID157129760
Molecular FormulaC94H176O2
Molecular Weight1338.44 g/mol
Exact Mass1337.37
IUPAC Nameanisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene
SMILESC=C(CCCCCCCC)CCCCCCCCCC.CCCCCCC/C=C(/C)CCCCCCCCCC.CCCCCCCCC/C=C(/C)CCCCCCCC.CCCCCCCCCCC(C)(CCCCCCCC)c1ccc(OC)cc1.COc1ccccc1
InChIInChI=1S/C27H48O.3C20H40.C7H8O/c1-5-7-9-11-13-14-16-18-24-27(3,23-17-15-12-10-8-6-2)25-19-21-26(28-4)22-20-25;3*1-4-6-8-10-12-13-15-17-19-20(3)18-16-14-11-9-7-5-2;1-8-7-5-3-2-4-6-7/h19-22H,5-18,23-24H2,1-4H3;19H,4-18H2,1-3H3;18H,4-17,19H2,1-3H3;3-19H2,1-2H3;2-6H,1H3/b;20-19-;20-18-;;
InChIKeyAIXQUVHOMFKUMB-PFMKWVBISA-N
XLogP34.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds65
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001338.44
LogP ≤ 534.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze anisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene with MolForge

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Related Compounds

anisole;9,9-dimethylnonadecane;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene
CID 160961501
6-methyldocos-6-ene
CID 629460
(E)-9-methylnonadec-9-ene
CID 14783585
7-methylhenicos-7-ene
CID 173033031
(E)-10-methylnonadec-9-ene
CID 5364653
7-methyloctadec-7-ene
CID 123477460
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CID 167511071
1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene
CID 171405837
(E)-6-methylpentadec-5-ene;(E)-6-methylpentadec-6-ene
CID 54602757
2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal
CID 102142638
1-methoxy-4-[(Z)-3-methyl-5-methylidenenon-2-enyl]benzene
CID 101489996
1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-hexyl-4-[2-(4-hexylphenyl)propan-2-yl]benzene;1-methoxy-4-(2-phenylpropan-2-yl)benzene;1-octyl-4-[2-(4-octylphenyl)propan-2-yl]benzene
CID 123210298

Frequently Asked Questions

What is the IUPAC name of anisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene?
The IUPAC name of anisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene (CID 157129760) is anisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene.
What is the SMILES notation for anisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene?
The canonical SMILES for anisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene is C=C(CCCCCCCC)CCCCCCCCCC.CCCCCCC/C=C(/C)CCCCCCCCCC.CCCCCCCCC/C=C(/C)CCCCCCCC.CCCCCCCCCCC(C)(CCCCCCCC)c1ccc(OC)cc1.COc1ccccc1.
What is the InChIKey of anisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene?
The InChIKey is AIXQUVHOMFKUMB-PFMKWVBISA-N. The full InChI is InChI=1S/C27H48O.3C20H40.C7H8O/c1-5-7-9-11-13-14-16-18-24-27(3,23-17-15-12-10-8-6-2)25-19-21-26(28-4)22-20-25;3*1-4-6-8-10-12-13-15-17-19-20(3)18-16-14-11-9-7-5-2;1-8-7-5-3-2-4-6-7/h19-22H,5-18,23-24H2,1-4H3;19H,4-18H2,1-3H3;18H,4-17,19H2,1-3H3;3-19H2,1-2H3;2-6H,1H3/b;20-19-;20-18-;;.
What are the key properties of anisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene?
anisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene has a molecular weight of 1338.44 g/mol, XLogP of 34.40, 65 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene is sourced from PubChem (CID 157129760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).