(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid

C15H22O2 — CID 6042891

IUPAC(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid
SMILESCC1=C2C(/C=C(\C)C(=O)O)CCC(C)C2CC1
InChIInChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+
InChIKeyFEBNTWHYQKGEIQ-DHZHZOJOSA-N
MW234.34 g/mol
LogP3.79
Rot. Bonds2

About (E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid

(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid (PubChem CID 6042891) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid
PubChem CID6042891
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid
SMILESCC1=C2C(/C=C(\C)C(=O)O)CCC(C)C2CC1
InChIInChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+
InChIKeyFEBNTWHYQKGEIQ-DHZHZOJOSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.79
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 (E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid with MolForge

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Related Compounds

(-)-Valerenic acid
CID 6440940
Hydroxyvalerenic acid
CID 6537505
Valerenolic acid
CID 6439586
(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
monascusic acid B
CID 60165166
Nardin
CID 4229818
beta-Santalic acid
CID 131752692
(2E,4E,6Z,8E)-3,7-dimethyl-9-[(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid
CID 70681311
(2E,4E,6Z,8E)-3,7-dimethyl-9-[(2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid
CID 70683410
(E,4S)-2,4-dimethyldec-2-enoic acid
CID 155515036
3-(2,4,5,6,7,7a-Hexahydro-1-hydroxy-3,7-dimethyl-1H-inden-4-yl)-2-methyl-2-propenoic acid
CID 133673
(E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid
CID 11673107

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid (CID 6042891) is (E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid is CC1=C2C(/C=C(\C)C(=O)O)CCC(C)C2CC1.
What is the InChIKey of (E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid?
The InChIKey is FEBNTWHYQKGEIQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+.
What are the key properties of (E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid?
(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 6042891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).