(E)-1-[2-[(3S)-3,4-dihydroxybutyl]cyclohexen-1-yl]non-2-en-1-one

C19H32O3 — CID 10757219

IUPAC(E)-1-[2-[(3S)-3,4-dihydroxybutyl]cyclohexen-1-yl]non-2-en-1-one
SMILESCCCCCC/C=C/C(=O)C1=C(CC[C@H](O)CO)CCCC1
InChIInChI=1S/C19H32O3/c1-2-3-4-5-6-7-12-19(22)18-11-9-8-10-16(18)13-14-17(21)15-20/h7,12,17,20-21H,2-6,8-11,13-15H2,1H3/b12-7+/t17-/m0/s1
InChIKeyGUZSQOLHZLLGLL-CRVDFBCUSA-N
MW308.46 g/mol
LogP4.09
Rot. Bonds11

About (E)-1-[2-[(3S)-3,4-dihydroxybutyl]cyclohexen-1-yl]non-2-en-1-one

(E)-1-[2-[(3S)-3,4-dihydroxybutyl]cyclohexen-1-yl]non-2-en-1-one (PubChem CID 10757219) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (E)-1-[2-[(3S)-3,4-dihydroxybutyl]cyclohexen-1-yl]non-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[(3S)-3,4-dihydroxybutyl]cyclohexen-1-yl]non-2-en-1-one
PubChem CID10757219
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(E)-1-[2-[(3S)-3,4-dihydroxybutyl]cyclohexen-1-yl]non-2-en-1-one
SMILESCCCCCC/C=C/C(=O)C1=C(CC[C@H](O)CO)CCCC1
InChIInChI=1S/C19H32O3/c1-2-3-4-5-6-7-12-19(22)18-11-9-8-10-16(18)13-14-17(21)15-20/h7,12,17,20-21H,2-6,8-11,13-15H2,1H3/b12-7+/t17-/m0/s1
InChIKeyGUZSQOLHZLLGLL-CRVDFBCUSA-N
XLogP4.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[(3S)-3,4-dihydroxybutyl]cyclohexen-1-yl]non-2-en-1-one?
The IUPAC name of (E)-1-[2-[(3S)-3,4-dihydroxybutyl]cyclohexen-1-yl]non-2-en-1-one (CID 10757219) is (E)-1-[2-[(3S)-3,4-dihydroxybutyl]cyclohexen-1-yl]non-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[(3S)-3,4-dihydroxybutyl]cyclohexen-1-yl]non-2-en-1-one?
The canonical SMILES for (E)-1-[2-[(3S)-3,4-dihydroxybutyl]cyclohexen-1-yl]non-2-en-1-one is CCCCCC/C=C/C(=O)C1=C(CC[C@H](O)CO)CCCC1.
What is the InChIKey of (E)-1-[2-[(3S)-3,4-dihydroxybutyl]cyclohexen-1-yl]non-2-en-1-one?
The InChIKey is GUZSQOLHZLLGLL-CRVDFBCUSA-N. The full InChI is InChI=1S/C19H32O3/c1-2-3-4-5-6-7-12-19(22)18-11-9-8-10-16(18)13-14-17(21)15-20/h7,12,17,20-21H,2-6,8-11,13-15H2,1H3/b12-7+/t17-/m0/s1.
What are the key properties of (E)-1-[2-[(3S)-3,4-dihydroxybutyl]cyclohexen-1-yl]non-2-en-1-one?
(E)-1-[2-[(3S)-3,4-dihydroxybutyl]cyclohexen-1-yl]non-2-en-1-one has a molecular weight of 308.46 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[(3S)-3,4-dihydroxybutyl]cyclohexen-1-yl]non-2-en-1-one is sourced from PubChem (CID 10757219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).