5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid

C15H24O2 — CID 72815020

IUPAC5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
SMILESC=C1CCC2C(C)(C)CCCC2(C)C1C(=O)O
InChIInChI=1S/C15H24O2/c1-10-6-7-11-14(2,3)8-5-9-15(11,4)12(10)13(16)17/h11-12H,1,5-9H2,2-4H3,(H,16,17)
InChIKeyZUSZUAKJXSYYSA-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.87
Rot. Bonds1

About 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid

5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid (PubChem CID 72815020) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
PubChem CID72815020
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
SMILESC=C1CCC2C(C)(C)CCCC2(C)C1C(=O)O
InChIInChI=1S/C15H24O2/c1-10-6-7-11-14(2,3)8-5-9-15(11,4)12(10)13(16)17/h11-12H,1,5-9H2,2-4H3,(H,16,17)
InChIKeyZUSZUAKJXSYYSA-UHFFFAOYSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
8-ethyl-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 76550188
(E)-3-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enal
CID 162934591
(3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
CID 85243288
(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
methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 11391111
2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]butanedioic acid
CID 163046740
(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
(2R,3R)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-hydroxy-3-(hydroxymethyl)pentanoic acid
CID 163067161
3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde
CID 163034904
(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enal
CID 14165625
(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

Frequently Asked Questions

What is the IUPAC name of 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid?
The IUPAC name of 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid (CID 72815020) is 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid?
The canonical SMILES for 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid is C=C1CCC2C(C)(C)CCCC2(C)C1C(=O)O.
What is the InChIKey of 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid?
The InChIKey is ZUSZUAKJXSYYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-6-7-11-14(2,3)8-5-9-15(11,4)12(10)13(16)17/h11-12H,1,5-9H2,2-4H3,(H,16,17).
What are the key properties of 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid?
5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid has a molecular weight of 236.35 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 72815020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).