2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid

C16H24O2 — CID 76685773

IUPAC2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid
SMILESCC(=CC1CCC(C)C2C1=C(C)CC2C)C(=O)O
InChIInChI=1S/C16H24O2/c1-9-5-6-13(8-12(4)16(17)18)15-11(3)7-10(2)14(9)15/h8-10,13-14H,5-7H2,1-4H3,(H,17,18)
InChIKeyOUWXZGMEFZQYEK-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.04
Rot. Bonds2

About 2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid

2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid (PubChem CID 76685773) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid
PubChem CID76685773
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid
SMILESCC(=CC1CCC(C)C2C1=C(C)CC2C)C(=O)O
InChIInChI=1S/C16H24O2/c1-9-5-6-13(8-12(4)16(17)18)15-11(3)7-10(2)14(9)15/h8-10,13-14H,5-7H2,1-4H3,(H,17,18)
InChIKeyOUWXZGMEFZQYEK-UHFFFAOYSA-N
XLogP4.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-[(1S,4R,7S,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
CID 92973822
3-[(4S)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
CID 123221979
(E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
CID 163032001
(E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;(E)-3-[(4S)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;methyl (E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate;methyl (E)-2-methyl-3-[(4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoate;(E)-2-methyl-3-[(1S,4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid;(E)-2-methyl-3-[(4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid
CID 159678976
(E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal;(E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;(Z)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-en-1-ol;(E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-en-1-ol;[(E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enyl] hexanoate;ethyl (E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate;(E)-3-[(4S)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;methyl (E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate;methyl (E)-3-[(4S)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate;methyl (E)-2-methyl-3-[(4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoate;(E)-2-methyl-3-[(1S,4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid;(E)-2-methyl-3-[(4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid
CID 161176243
ethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate
CID 74412420
2-methyl-3-(2-methylidenecyclopentyl)prop-2-enoic acid
CID 152759780
2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid
CID 66720876
2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid
CID 54062916
(E)-3-[(4R,7S,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-en-1-ol
CID 71774775
[(1S,4aS,6S,7R,7aS)-6-acetyloxy-4-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate;(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;[(1S,6S,7R,7aS)-4-acetyloxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate;(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;(E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
CID 158411117
3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid
CID 162860026

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid?
The IUPAC name of 2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid (CID 76685773) is 2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid is CC(=CC1CCC(C)C2C1=C(C)CC2C)C(=O)O.
What is the InChIKey of 2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid?
The InChIKey is OUWXZGMEFZQYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-9-5-6-13(8-12(4)16(17)18)15-11(3)7-10(2)14(9)15/h8-10,13-14H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid?
2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid has a molecular weight of 248.37 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid is sourced from PubChem (CID 76685773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).