cis-(3S,5R)-3-ethenyl-2-[1-hydroxy-2-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]ethyl]-5-methylcyclohexan-1-one

C17H26O4 — CID 135028612

IUPACcis-(3S,5R)-3-ethenyl-2-[1-hydroxy-2-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]ethyl]-5-methylcyclohexan-1-one
SMILESC=C[C@@H]1C[C@@H](C)CC(=O)C1C(O)CC1(/C=C/C)OCCO1
InChIInChI=1S/C17H26O4/c1-4-6-17(20-7-8-21-17)11-15(19)16-13(5-2)9-12(3)10-14(16)18/h4-6,12-13,15-16,19H,2,7-11H2,1,3H3/b6-4+/t12-,13-,15?,16?/m1/s1
InChIKeyZZNZUXLIXBDZNQ-SDLICHRASA-N
MW294.39 g/mol
LogP2.47
Rot. Bonds5

About cis-(3S,5R)-3-ethenyl-2-[1-hydroxy-2-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]ethyl]-5-methylcyclohexan-1-one

cis-(3S,5R)-3-ethenyl-2-[1-hydroxy-2-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]ethyl]-5-methylcyclohexan-1-one (PubChem CID 135028612) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is cis-(3S,5R)-3-ethenyl-2-[1-hydroxy-2-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]ethyl]-5-methylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,5R)-3-ethenyl-2-[1-hydroxy-2-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]ethyl]-5-methylcyclohexan-1-one
PubChem CID135028612
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namecis-(3S,5R)-3-ethenyl-2-[1-hydroxy-2-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]ethyl]-5-methylcyclohexan-1-one
SMILESC=C[C@@H]1C[C@@H](C)CC(=O)C1C(O)CC1(/C=C/C)OCCO1
InChIInChI=1S/C17H26O4/c1-4-6-17(20-7-8-21-17)11-15(19)16-13(5-2)9-12(3)10-14(16)18/h4-6,12-13,15-16,19H,2,7-11H2,1,3H3/b6-4+/t12-,13-,15?,16?/m1/s1
InChIKeyZZNZUXLIXBDZNQ-SDLICHRASA-N
XLogP2.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 cis-(3S,5R)-3-ethenyl-2-[1-hydroxy-2-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]ethyl]-5-methylcyclohexan-1-one?
The IUPAC name of cis-(3S,5R)-3-ethenyl-2-[1-hydroxy-2-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]ethyl]-5-methylcyclohexan-1-one (CID 135028612) is cis-(3S,5R)-3-ethenyl-2-[1-hydroxy-2-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]ethyl]-5-methylcyclohexan-1-one.
What is the SMILES notation for cis-(3S,5R)-3-ethenyl-2-[1-hydroxy-2-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]ethyl]-5-methylcyclohexan-1-one?
The canonical SMILES for cis-(3S,5R)-3-ethenyl-2-[1-hydroxy-2-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]ethyl]-5-methylcyclohexan-1-one is C=C[C@@H]1C[C@@H](C)CC(=O)C1C(O)CC1(/C=C/C)OCCO1.
What is the InChIKey of cis-(3S,5R)-3-ethenyl-2-[1-hydroxy-2-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]ethyl]-5-methylcyclohexan-1-one?
The InChIKey is ZZNZUXLIXBDZNQ-SDLICHRASA-N. The full InChI is InChI=1S/C17H26O4/c1-4-6-17(20-7-8-21-17)11-15(19)16-13(5-2)9-12(3)10-14(16)18/h4-6,12-13,15-16,19H,2,7-11H2,1,3H3/b6-4+/t12-,13-,15?,16?/m1/s1.
What are the key properties of cis-(3S,5R)-3-ethenyl-2-[1-hydroxy-2-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]ethyl]-5-methylcyclohexan-1-one?
cis-(3S,5R)-3-ethenyl-2-[1-hydroxy-2-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]ethyl]-5-methylcyclohexan-1-one has a molecular weight of 294.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-3-ethenyl-2-[1-hydroxy-2-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]ethyl]-5-methylcyclohexan-1-one is sourced from PubChem (CID 135028612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).