(1R,2R,6S)-6-hept-1-en-2-yl-3-methylcyclohex-3-ene-1,2-diol

C14H24O2 — CID 71525178

IUPAC(1R,2R,6S)-6-hept-1-en-2-yl-3-methylcyclohex-3-ene-1,2-diol
SMILESC=C(CCCCC)[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H24O2/c1-4-5-6-7-10(2)12-9-8-11(3)13(15)14(12)16/h8,12-16H,2,4-7,9H2,1,3H3/t12-,13+,14+/m0/s1
InChIKeyAXJPQODPACCMFO-BFHYXJOUSA-N
MW224.34 g/mol
LogP2.81
Rot. Bonds5

About (1R,2R,6S)-6-hept-1-en-2-yl-3-methylcyclohex-3-ene-1,2-diol

(1R,2R,6S)-6-hept-1-en-2-yl-3-methylcyclohex-3-ene-1,2-diol (PubChem CID 71525178) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (1R,2R,6S)-6-hept-1-en-2-yl-3-methylcyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2R,6S)-6-hept-1-en-2-yl-3-methylcyclohex-3-ene-1,2-diol
PubChem CID71525178
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(1R,2R,6S)-6-hept-1-en-2-yl-3-methylcyclohex-3-ene-1,2-diol
SMILESC=C(CCCCC)[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H24O2/c1-4-5-6-7-10(2)12-9-8-11(3)13(15)14(12)16/h8,12-16H,2,4-7,9H2,1,3H3/t12-,13+,14+/m0/s1
InChIKeyAXJPQODPACCMFO-BFHYXJOUSA-N
XLogP2.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S)-6-hept-1-en-2-yl-3-methylcyclohex-3-ene-1,2-diol?
The IUPAC name of (1R,2R,6S)-6-hept-1-en-2-yl-3-methylcyclohex-3-ene-1,2-diol (CID 71525178) is (1R,2R,6S)-6-hept-1-en-2-yl-3-methylcyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1R,2R,6S)-6-hept-1-en-2-yl-3-methylcyclohex-3-ene-1,2-diol?
The canonical SMILES for (1R,2R,6S)-6-hept-1-en-2-yl-3-methylcyclohex-3-ene-1,2-diol is C=C(CCCCC)[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R,6S)-6-hept-1-en-2-yl-3-methylcyclohex-3-ene-1,2-diol?
The InChIKey is AXJPQODPACCMFO-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-5-6-7-10(2)12-9-8-11(3)13(15)14(12)16/h8,12-16H,2,4-7,9H2,1,3H3/t12-,13+,14+/m0/s1.
What are the key properties of (1R,2R,6S)-6-hept-1-en-2-yl-3-methylcyclohex-3-ene-1,2-diol?
(1R,2R,6S)-6-hept-1-en-2-yl-3-methylcyclohex-3-ene-1,2-diol has a molecular weight of 224.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S)-6-hept-1-en-2-yl-3-methylcyclohex-3-ene-1,2-diol is sourced from PubChem (CID 71525178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).