3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate

C38H66O2 — CID 131752338

IUPAC3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate
SMILESCCCCCCCC(=O)OCCCC1C(=C(C)C)CCC2C1(C)CCC1(C)C(C(C)CCC=C(C)C)CCC21C
InChIInChI=1S/C38H66O2/c1-10-11-12-13-14-20-35(39)40-27-16-19-33-31(29(4)5)21-22-34-36(33,7)25-26-37(8)32(23-24-38(34,37)9)30(6)18-15-17-28(2)3/h17,30,32-34H,10-16,18-27H2,1-9H3
InChIKeyAFZHQMQGUKDWSJ-UHFFFAOYSA-N
MW554.94 g/mol
LogP11.64
Rot. Bonds14

About 3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate

3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate (PubChem CID 131752338) has the molecular formula C38H66O2 and a molecular weight of 554.94 g/mol. Its IUPAC name is 3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate.

Molecular Properties

Compound Name3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate
PubChem CID131752338
Molecular FormulaC38H66O2
Molecular Weight554.94 g/mol
Exact Mass554.51
IUPAC Name3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate
SMILESCCCCCCCC(=O)OCCCC1C(=C(C)C)CCC2C1(C)CCC1(C)C(C(C)CCC=C(C)C)CCC21C
InChIInChI=1S/C38H66O2/c1-10-11-12-13-14-20-35(39)40-27-16-19-33-31(29(4)5)21-22-34-36(33,7)25-26-37(8)32(23-24-38(34,37)9)30(6)18-15-17-28(2)3/h17,30,32-34H,10-16,18-27H2,1-9H3
InChIKeyAFZHQMQGUKDWSJ-UHFFFAOYSA-N
XLogP11.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.94
LogP ≤ 511.64
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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Frequently Asked Questions

What is the IUPAC name of 3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate?
The IUPAC name of 3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate (CID 131752338) is 3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate.
What is the SMILES notation for 3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate?
The canonical SMILES for 3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate is CCCCCCCC(=O)OCCCC1C(=C(C)C)CCC2C1(C)CCC1(C)C(C(C)CCC=C(C)C)CCC21C.
What is the InChIKey of 3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate?
The InChIKey is AFZHQMQGUKDWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66O2/c1-10-11-12-13-14-20-35(39)40-27-16-19-33-31(29(4)5)21-22-34-36(33,7)25-26-37(8)32(23-24-38(34,37)9)30(6)18-15-17-28(2)3/h17,30,32-34H,10-16,18-27H2,1-9H3.
What are the key properties of 3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate?
3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate has a molecular weight of 554.94 g/mol, XLogP of 11.64, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate is sourced from PubChem (CID 131752338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).