(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate

C30H52O3 — CID 10527975

IUPAC(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1CC2(C)CCCCC2=C(C)C1=O
InChIInChI=1S/C30H52O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(31)33-27-24-30(3)23-20-19-21-26(30)25(2)29(27)32/h27H,4-24H2,1-3H3
InChIKeyJCVSMVCJMCPDEP-UHFFFAOYSA-N
MW460.74 g/mol
LogP9.03
Rot. Bonds17

About (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate

(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate (PubChem CID 10527975) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate.

Molecular Properties

Compound Name(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate
PubChem CID10527975
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1CC2(C)CCCCC2=C(C)C1=O
InChIInChI=1S/C30H52O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(31)33-27-24-30(3)23-20-19-21-26(30)25(2)29(27)32/h27H,4-24H2,1-3H3
InChIKeyJCVSMVCJMCPDEP-UHFFFAOYSA-N
XLogP9.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 102121003
(1-hydroxy-2,5-dioxopyrrolidin-3-yl) hexadecanoate
CID 70110092
(5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate
CID 152713052
[(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 100927960
cyclobutyl pentadecanoate
CID 46229794
cyclopropyl decanoate
CID 154321154
[(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide
CID 134348773
(2-oxooxan-3-yl) hexanoate
CID 154966078
bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) hexanedioate
CID 57039687
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298

Frequently Asked Questions

What is the IUPAC name of (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate?
The IUPAC name of (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate (CID 10527975) is (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate.
What is the SMILES notation for (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate?
The canonical SMILES for (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC1CC2(C)CCCCC2=C(C)C1=O.
What is the InChIKey of (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate?
The InChIKey is JCVSMVCJMCPDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(31)33-27-24-30(3)23-20-19-21-26(30)25(2)29(27)32/h27H,4-24H2,1-3H3.
What are the key properties of (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate?
(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate has a molecular weight of 460.74 g/mol, XLogP of 9.03, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) octadecanoate is sourced from PubChem (CID 10527975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).