[(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol

C15H26O3 — CID 162415916

IUPAC[(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
SMILESC=C(C)[C@H]1CCC(CO)=C[C@@H]1C(OCC)OCC
InChIInChI=1S/C15H26O3/c1-5-17-15(18-6-2)14-9-12(10-16)7-8-13(14)11(3)4/h9,13-16H,3,5-8,10H2,1-2,4H3/t13-,14+/m1/s1
InChIKeyBBLOKGUVXZVNMW-KGLIPLIRSA-N
MW254.37 g/mol
LogP2.91
Rot. Bonds7

About [(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol

[(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol (PubChem CID 162415916) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is [(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
PubChem CID162415916
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name[(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
SMILESC=C(C)[C@H]1CCC(CO)=C[C@@H]1C(OCC)OCC
InChIInChI=1S/C15H26O3/c1-5-17-15(18-6-2)14-9-12(10-16)7-8-13(14)11(3)4/h9,13-16H,3,5-8,10H2,1-2,4H3/t13-,14+/m1/s1
InChIKeyBBLOKGUVXZVNMW-KGLIPLIRSA-N
XLogP2.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol?
The IUPAC name of [(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol (CID 162415916) is [(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol.
What is the SMILES notation for [(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol?
The canonical SMILES for [(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol is C=C(C)[C@H]1CCC(CO)=C[C@@H]1C(OCC)OCC.
What is the InChIKey of [(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol?
The InChIKey is BBLOKGUVXZVNMW-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H26O3/c1-5-17-15(18-6-2)14-9-12(10-16)7-8-13(14)11(3)4/h9,13-16H,3,5-8,10H2,1-2,4H3/t13-,14+/m1/s1.
What are the key properties of [(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol?
[(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol has a molecular weight of 254.37 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol is sourced from PubChem (CID 162415916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).