(E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal

C24H40O3 — CID 72704538

IUPAC(E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal
SMILESC=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=O)CC(OCC)OCC
InChIInChI=1S/C24H40O3/c1-7-26-22(27-8-2)16-19(17-25)11-12-20-18(3)10-13-21-23(4,5)14-9-15-24(20,21)6/h11,17,20-22H,3,7-10,12-16H2,1-2,4-6H3/b19-11+/t20-,21?,24+/m0/s1
InChIKeyZLJOGSNKODRXJP-OHLXRCEASA-N
MW376.58 g/mol
LogP6.09
Rot. Bonds9

About (E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal

(E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal (PubChem CID 72704538) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is (E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal.

Molecular Properties

Compound Name(E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal
PubChem CID72704538
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name(E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal
SMILESC=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=O)CC(OCC)OCC
InChIInChI=1S/C24H40O3/c1-7-26-22(27-8-2)16-19(17-25)11-12-20-18(3)10-13-21-23(4,5)14-9-15-24(20,21)6/h11,17,20-22H,3,7-10,12-16H2,1-2,4-6H3/b19-11+/t20-,21?,24+/m0/s1
InChIKeyZLJOGSNKODRXJP-OHLXRCEASA-N
XLogP6.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal with MolForge

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Related Compounds

(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2R)-2-hydroxy-2-methoxyethyl]but-2-enal
CID 162939090
(E)-4-[(8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(hydroxymethyl)but-2-enoic acid
CID 164767548
(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(oxiran-2-yl)but-2-enal
CID 10590506
(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-hydroxyethyl)but-2-enoic acid
CID 155531017
2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]butane-1,4-diol
CID 72725977
8-ethyl-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 76550188
8-(2-ethylbutyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 153391734
(2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid
CID 10971617
2-[(1S,4aS,4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 124858042
(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-3-en-2-ol
CID 23252989
2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]butanedioic acid
CID 163046740
[(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(1R)-1-hydroxyethyl]but-2-enyl] benzoate
CID 100927648

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal?
The IUPAC name of (E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal (CID 72704538) is (E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal.
What is the SMILES notation for (E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal?
The canonical SMILES for (E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal is C=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=O)CC(OCC)OCC.
What is the InChIKey of (E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal?
The InChIKey is ZLJOGSNKODRXJP-OHLXRCEASA-N. The full InChI is InChI=1S/C24H40O3/c1-7-26-22(27-8-2)16-19(17-25)11-12-20-18(3)10-13-21-23(4,5)14-9-15-24(20,21)6/h11,17,20-22H,3,7-10,12-16H2,1-2,4-6H3/b19-11+/t20-,21?,24+/m0/s1.
What are the key properties of (E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal?
(E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal has a molecular weight of 376.58 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal is sourced from PubChem (CID 72704538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).