3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid

C15H24O2 — CID 586246

IUPAC3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid
SMILESCC(=CC(=O)O)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C15H24O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h10H,5-9H2,1-4H3,(H,16,17)
InChIKeySFGDHIDRBMMCCU-UHFFFAOYSA-N
MW236.35 g/mol
LogP4.32
Rot. Bonds4

About 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid

3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid (PubChem CID 586246) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid.

Molecular Properties

Compound Name3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid
PubChem CID586246
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid
SMILESCC(=CC(=O)O)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C15H24O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h10H,5-9H2,1-4H3,(H,16,17)
InChIKeySFGDHIDRBMMCCU-UHFFFAOYSA-N
XLogP4.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid?
The IUPAC name of 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid (CID 586246) is 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid.
What is the SMILES notation for 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid?
The canonical SMILES for 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid is CC(=CC(=O)O)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid?
The InChIKey is SFGDHIDRBMMCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h10H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid?
3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid has a molecular weight of 236.35 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid is sourced from PubChem (CID 586246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).