(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) octanoate

C18H30O2 — CID 75587712

IUPAC(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) octanoate
SMILESC=C(C)C1CC=C(C)C(OC(=O)CCCCCCC)C1
InChIInChI=1S/C18H30O2/c1-5-6-7-8-9-10-18(19)20-17-13-16(14(2)3)12-11-15(17)4/h11,16-17H,2,5-10,12-13H2,1,3-4H3
InChIKeySXJHBMBDTSENAE-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.19
Rot. Bonds8

About (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) octanoate

(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) octanoate (PubChem CID 75587712) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) octanoate.

Molecular Properties

Compound Name(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) octanoate
PubChem CID75587712
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) octanoate
SMILESC=C(C)C1CC=C(C)C(OC(=O)CCCCCCC)C1
InChIInChI=1S/C18H30O2/c1-5-6-7-8-9-10-18(19)20-17-13-16(14(2)3)12-11-15(17)4/h11,16-17H,2,5-10,12-13H2,1,3-4H3
InChIKeySXJHBMBDTSENAE-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.19
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

Costunolide
CID 5281437
Carvyl acetate
CID 7335
Carvyl propionate, (+-)-
CID 7336
2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Wine lactone
CID 10820954
Carvyl acetate, (1S,5R)-
CID 81505
Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6365696
Sedanolide
CID 5018391

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) octanoate?
The IUPAC name of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) octanoate (CID 75587712) is (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) octanoate.
What is the SMILES notation for (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) octanoate?
The canonical SMILES for (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) octanoate is C=C(C)C1CC=C(C)C(OC(=O)CCCCCCC)C1.
What is the InChIKey of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) octanoate?
The InChIKey is SXJHBMBDTSENAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-5-6-7-8-9-10-18(19)20-17-13-16(14(2)3)12-11-15(17)4/h11,16-17H,2,5-10,12-13H2,1,3-4H3.
What are the key properties of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) octanoate?
(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) octanoate has a molecular weight of 278.44 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) octanoate is sourced from PubChem (CID 75587712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).