(Z)-5-[(1S,5S,6S)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid

C15H22O2 — CID 163039934

IUPAC(Z)-5-[(1S,5S,6S)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid
SMILESCC1=CC[C@H]2C[C@@H]1[C@@]2(C)CC/C=C(/C)C(=O)O
InChIInChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17)/b11-5-/t12-,13-,15-/m0/s1
InChIKeyCTORLPNPQPAKGI-LLIXWNAMSA-N
MW234.34 g/mol
LogP3.79
Rot. Bonds4

About (Z)-5-[(1S,5S,6S)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid

(Z)-5-[(1S,5S,6S)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid (PubChem CID 163039934) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (Z)-5-[(1S,5S,6S)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name(Z)-5-[(1S,5S,6S)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid
PubChem CID163039934
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(Z)-5-[(1S,5S,6S)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid
SMILESCC1=CC[C@H]2C[C@@H]1[C@@]2(C)CC/C=C(/C)C(=O)O
InChIInChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17)/b11-5-/t12-,13-,15-/m0/s1
InChIKeyCTORLPNPQPAKGI-LLIXWNAMSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-[(1S,5S,6S)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid?
The IUPAC name of (Z)-5-[(1S,5S,6S)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid (CID 163039934) is (Z)-5-[(1S,5S,6S)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid.
What is the SMILES notation for (Z)-5-[(1S,5S,6S)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid?
The canonical SMILES for (Z)-5-[(1S,5S,6S)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid is CC1=CC[C@H]2C[C@@H]1[C@@]2(C)CC/C=C(/C)C(=O)O.
What is the InChIKey of (Z)-5-[(1S,5S,6S)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid?
The InChIKey is CTORLPNPQPAKGI-LLIXWNAMSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17)/b11-5-/t12-,13-,15-/m0/s1.
What are the key properties of (Z)-5-[(1S,5S,6S)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid?
(Z)-5-[(1S,5S,6S)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[(1S,5S,6S)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid is sourced from PubChem (CID 163039934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).