(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (Z)-octadec-9-enoate

C28H50O2 — CID 25085721

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C28H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)30-25-23-24-21-22-28(25,4)27(24,2)3/h12-13,24-25H,5-11,14-23H2,1-4H3/b13-12-
InChIKeyGANTUJXCYDUCSM-SEYXRHQNSA-N
MW418.71 g/mol
LogP8.78
Rot. Bonds16

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (Z)-octadec-9-enoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (Z)-octadec-9-enoate (PubChem CID 25085721) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (Z)-octadec-9-enoate
PubChem CID25085721
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C28H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)30-25-23-24-21-22-28(25,4)27(24,2)3/h12-13,24-25H,5-11,14-23H2,1-4H3/b13-12-
InChIKeyGANTUJXCYDUCSM-SEYXRHQNSA-N
XLogP8.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 58.78
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

Cyclopentanecarboxylic acid, 3-methylene-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester
CID 557320
(1alpha,2beta,5alpha)-5-Methyl-2-(1-methylethyl)cyclohexyl oleate
CID 6437587
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate
CID 12047374
[1,7-Dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate
CID 162898995
l-Menthyl oleate
CID 20838909
(E)-2-isopropyl-5-methylcyclohexyl octadec-9-enoate
CID 12719155
5-Methyl-5-(menthoxycarbonyl)bicyclo[2.2.1]hept-2-ene
CID 129809614
1H-1,3a-Ethanopentalen-3-ol, 2,3,4,6a-tetrahydro-, 3-propanoate
CID 107032
2-Bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20826551
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (9Z)-octadec-9-enoate
CID 51050525
2-Methylpropyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
CID 71196204
Pentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
CID 71196206

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (Z)-octadec-9-enoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (Z)-octadec-9-enoate (CID 25085721) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (Z)-octadec-9-enoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (Z)-octadec-9-enoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (Z)-octadec-9-enoate?
The InChIKey is GANTUJXCYDUCSM-SEYXRHQNSA-N. The full InChI is InChI=1S/C28H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)30-25-23-24-21-22-28(25,4)27(24,2)3/h12-13,24-25H,5-11,14-23H2,1-4H3/b13-12-.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (Z)-octadec-9-enoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (Z)-octadec-9-enoate has a molecular weight of 418.71 g/mol, XLogP of 8.78, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (Z)-octadec-9-enoate is sourced from PubChem (CID 25085721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).