2-[(4R)-4-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]pentylidene]propane-1,3-diol

C15H26O3 — CID 146683367

IUPAC2-[(4R)-4-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]pentylidene]propane-1,3-diol
SMILESC[C@H](CCC=C(CO)CO)[C@H]1C=C[C@](C)(O)CC1
InChIInChI=1S/C15H26O3/c1-12(4-3-5-13(10-16)11-17)14-6-8-15(2,18)9-7-14/h5-6,8,12,14,16-18H,3-4,7,9-11H2,1-2H3/t12-,14+,15+/m1/s1
InChIKeyLPTHZECLXVTTRV-SNPRPXQTSA-N
MW254.37 g/mol
LogP2.03
Rot. Bonds6

About 2-[(4R)-4-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]pentylidene]propane-1,3-diol

2-[(4R)-4-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]pentylidene]propane-1,3-diol (PubChem CID 146683367) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-[(4R)-4-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]pentylidene]propane-1,3-diol.

Molecular Properties

Compound Name2-[(4R)-4-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]pentylidene]propane-1,3-diol
PubChem CID146683367
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2-[(4R)-4-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]pentylidene]propane-1,3-diol
SMILESC[C@H](CCC=C(CO)CO)[C@H]1C=C[C@](C)(O)CC1
InChIInChI=1S/C15H26O3/c1-12(4-3-5-13(10-16)11-17)14-6-8-15(2,18)9-7-14/h5-6,8,12,14,16-18H,3-4,7,9-11H2,1-2H3/t12-,14+,15+/m1/s1
InChIKeyLPTHZECLXVTTRV-SNPRPXQTSA-N
XLogP2.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]pentylidene]propane-1,3-diol?
The IUPAC name of 2-[(4R)-4-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]pentylidene]propane-1,3-diol (CID 146683367) is 2-[(4R)-4-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]pentylidene]propane-1,3-diol.
What is the SMILES notation for 2-[(4R)-4-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]pentylidene]propane-1,3-diol?
The canonical SMILES for 2-[(4R)-4-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]pentylidene]propane-1,3-diol is C[C@H](CCC=C(CO)CO)[C@H]1C=C[C@](C)(O)CC1.
What is the InChIKey of 2-[(4R)-4-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]pentylidene]propane-1,3-diol?
The InChIKey is LPTHZECLXVTTRV-SNPRPXQTSA-N. The full InChI is InChI=1S/C15H26O3/c1-12(4-3-5-13(10-16)11-17)14-6-8-15(2,18)9-7-14/h5-6,8,12,14,16-18H,3-4,7,9-11H2,1-2H3/t12-,14+,15+/m1/s1.
What are the key properties of 2-[(4R)-4-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]pentylidene]propane-1,3-diol?
2-[(4R)-4-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]pentylidene]propane-1,3-diol has a molecular weight of 254.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]pentylidene]propane-1,3-diol is sourced from PubChem (CID 146683367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).