(1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl) 6-methylocta-2,4-dienoate

C24H32O3 — CID 72737924

IUPAC(1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl) 6-methylocta-2,4-dienoate
SMILESC=C(C)C1CC2(C)C(=CC1=O)C=CC(OC(=O)C=CC=CC(C)CC)C2C
InChIInChI=1S/C24H32O3/c1-7-17(4)10-8-9-11-23(26)27-22-13-12-19-14-21(25)20(16(2)3)15-24(19,6)18(22)5/h8-14,17-18,20,22H,2,7,15H2,1,3-6H3
InChIKeyICTLXILJPBBAPB-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.36
Rot. Bonds6

About (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl) 6-methylocta-2,4-dienoate

(1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl) 6-methylocta-2,4-dienoate (PubChem CID 72737924) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl) 6-methylocta-2,4-dienoate.

Molecular Properties

Compound Name(1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl) 6-methylocta-2,4-dienoate
PubChem CID72737924
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name(1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl) 6-methylocta-2,4-dienoate
SMILESC=C(C)C1CC2(C)C(=CC1=O)C=CC(OC(=O)C=CC=CC(C)CC)C2C
InChIInChI=1S/C24H32O3/c1-7-17(4)10-8-9-11-23(26)27-22-13-12-19-14-21(25)20(16(2)3)15-24(19,6)18(22)5/h8-14,17-18,20,22H,2,7,15H2,1,3-6H3
InChIKeyICTLXILJPBBAPB-UHFFFAOYSA-N
XLogP5.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl) 6-methylocta-2,4-dienoate?
The IUPAC name of (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl) 6-methylocta-2,4-dienoate (CID 72737924) is (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl) 6-methylocta-2,4-dienoate.
What is the SMILES notation for (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl) 6-methylocta-2,4-dienoate?
The canonical SMILES for (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl) 6-methylocta-2,4-dienoate is C=C(C)C1CC2(C)C(=CC1=O)C=CC(OC(=O)C=CC=CC(C)CC)C2C.
What is the InChIKey of (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl) 6-methylocta-2,4-dienoate?
The InChIKey is ICTLXILJPBBAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-7-17(4)10-8-9-11-23(26)27-22-13-12-19-14-21(25)20(16(2)3)15-24(19,6)18(22)5/h8-14,17-18,20,22H,2,7,15H2,1,3-6H3.
What are the key properties of (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl) 6-methylocta-2,4-dienoate?
(1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl) 6-methylocta-2,4-dienoate has a molecular weight of 368.52 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl) 6-methylocta-2,4-dienoate is sourced from PubChem (CID 72737924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).