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

C24H40O3 — CID 10690960

IUPAC(E)-1-[2-[2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl]cyclohexen-1-yl]non-2-en-1-one
SMILESCCCCCC/C=C/C(=O)C1=C(CC[C@H]2COC(CC)(CC)O2)CCCC1
InChIInChI=1S/C24H40O3/c1-4-7-8-9-10-11-16-23(25)22-15-13-12-14-20(22)17-18-21-19-26-24(5-2,6-3)27-21/h11,16,21H,4-10,12-15,17-19H2,1-3H3/b16-11+/t21-/m0/s1
InChIKeyNPJBJXUBFLTNBQ-HZBHDWBUSA-N
MW376.58 g/mol
LogP6.66
Rot. Bonds12

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

(E)-1-[2-[2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl]cyclohexen-1-yl]non-2-en-1-one (PubChem CID 10690960) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is (E)-1-[2-[2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl]cyclohexen-1-yl]non-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl]cyclohexen-1-yl]non-2-en-1-one
PubChem CID10690960
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name(E)-1-[2-[2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl]cyclohexen-1-yl]non-2-en-1-one
SMILESCCCCCC/C=C/C(=O)C1=C(CC[C@H]2COC(CC)(CC)O2)CCCC1
InChIInChI=1S/C24H40O3/c1-4-7-8-9-10-11-16-23(25)22-15-13-12-14-20(22)17-18-21-19-26-24(5-2,6-3)27-21/h11,16,21H,4-10,12-15,17-19H2,1-3H3/b16-11+/t21-/m0/s1
InChIKeyNPJBJXUBFLTNBQ-HZBHDWBUSA-N
XLogP6.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.66
H-Bond Donors ≤ 50
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'}

Analyze (E)-1-[2-[2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl]cyclohexen-1-yl]non-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl]cyclohexen-1-yl]non-2-en-1-one?
The IUPAC name of (E)-1-[2-[2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl]cyclohexen-1-yl]non-2-en-1-one (CID 10690960) is (E)-1-[2-[2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl]cyclohexen-1-yl]non-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl]cyclohexen-1-yl]non-2-en-1-one?
The canonical SMILES for (E)-1-[2-[2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl]cyclohexen-1-yl]non-2-en-1-one is CCCCCC/C=C/C(=O)C1=C(CC[C@H]2COC(CC)(CC)O2)CCCC1.
What is the InChIKey of (E)-1-[2-[2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl]cyclohexen-1-yl]non-2-en-1-one?
The InChIKey is NPJBJXUBFLTNBQ-HZBHDWBUSA-N. The full InChI is InChI=1S/C24H40O3/c1-4-7-8-9-10-11-16-23(25)22-15-13-12-14-20(22)17-18-21-19-26-24(5-2,6-3)27-21/h11,16,21H,4-10,12-15,17-19H2,1-3H3/b16-11+/t21-/m0/s1.
What are the key properties of (E)-1-[2-[2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl]cyclohexen-1-yl]non-2-en-1-one?
(E)-1-[2-[2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl]cyclohexen-1-yl]non-2-en-1-one has a molecular weight of 376.58 g/mol, XLogP of 6.66, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl]cyclohexen-1-yl]non-2-en-1-one is sourced from PubChem (CID 10690960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).