anisole;9,9-dimethylnonadecane;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene

C95H180O2 — CID 160961501

IUPACanisole;9,9-dimethylnonadecane;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)(C)CCCCCCCC.COc1ccccc1.COc1ccccc1
InChIInChI=1S/C21H44.3C20H40.2C7H8O/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2;3*1-4-6-8-10-12-13-15-17-19-20(3)18-16-14-11-9-7-5-2;2*1-8-7-5-3-2-4-6-7/h5-20H2,1-4H3;19H,4-18H2,1-3H3;18H,4-17,19H2,1-3H3;3-19H2,1-2H3;2*2-6H,1H3/b;20-19-;20-18-;;;
InChIKeySXBKLHHMJGZJRD-VKWLVNBRSA-N
MW1354.48 g/mol
LogP35.16
Rot. Bonds64

About anisole;9,9-dimethylnonadecane;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene

anisole;9,9-dimethylnonadecane;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene (PubChem CID 160961501) has the molecular formula C95H180O2 and a molecular weight of 1354.48 g/mol. Its IUPAC name is anisole;9,9-dimethylnonadecane;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene.

Molecular Properties

Compound Nameanisole;9,9-dimethylnonadecane;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene
PubChem CID160961501
Molecular FormulaC95H180O2
Molecular Weight1354.48 g/mol
Exact Mass1353.40
IUPAC Nameanisole;9,9-dimethylnonadecane;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)(C)CCCCCCCC.COc1ccccc1.COc1ccccc1
InChIInChI=1S/C21H44.3C20H40.2C7H8O/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2;3*1-4-6-8-10-12-13-15-17-19-20(3)18-16-14-11-9-7-5-2;2*1-8-7-5-3-2-4-6-7/h5-20H2,1-4H3;19H,4-18H2,1-3H3;18H,4-17,19H2,1-3H3;3-19H2,1-2H3;2*2-6H,1H3/b;20-19-;20-18-;;;
InChIKeySXBKLHHMJGZJRD-VKWLVNBRSA-N
XLogP35.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds64
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001354.48
LogP ≤ 535.16
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'}

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Related Compounds

anisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene
CID 157129760
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
anisole;hexadecan-2-one
CID 167511071
(E)-6-methylpentadec-5-ene;(E)-6-methylpentadec-6-ene
CID 54602757
icos-2-en-3-yloxybenzene
CID 151595117
[(E)-2,2,5-trimethylundec-4-enoxy]methylbenzene
CID 102007722
tert-butyl-[(E)-2-methyldec-2-enoxy]-diphenylsilane
CID 135032541
[(E)-3-methyloct-2-enyl]benzene
CID 12622229

Frequently Asked Questions

What is the IUPAC name of anisole;9,9-dimethylnonadecane;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene?
The IUPAC name of anisole;9,9-dimethylnonadecane;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene (CID 160961501) is anisole;9,9-dimethylnonadecane;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene.
What is the SMILES notation for anisole;9,9-dimethylnonadecane;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene?
The canonical SMILES for anisole;9,9-dimethylnonadecane;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)(C)CCCCCCCC.COc1ccccc1.COc1ccccc1.
What is the InChIKey of anisole;9,9-dimethylnonadecane;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene?
The InChIKey is SXBKLHHMJGZJRD-VKWLVNBRSA-N. The full InChI is InChI=1S/C21H44.3C20H40.2C7H8O/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2;3*1-4-6-8-10-12-13-15-17-19-20(3)18-16-14-11-9-7-5-2;2*1-8-7-5-3-2-4-6-7/h5-20H2,1-4H3;19H,4-18H2,1-3H3;18H,4-17,19H2,1-3H3;3-19H2,1-2H3;2*2-6H,1H3/b;20-19-;20-18-;;;.
What are the key properties of anisole;9,9-dimethylnonadecane;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene?
anisole;9,9-dimethylnonadecane;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene has a molecular weight of 1354.48 g/mol, XLogP of 35.16, 64 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;9,9-dimethylnonadecane;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene is sourced from PubChem (CID 160961501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).