2-[(1S,3R)-3-methoxycyclohexyl]-4-methylpenta-1,4-dien-3-one

C13H20O2 — CID 129121251

IUPAC2-[(1S,3R)-3-methoxycyclohexyl]-4-methylpenta-1,4-dien-3-one
SMILESC=C(C)C(=O)C(=C)[C@H]1CCC[C@@H](OC)C1
InChIInChI=1S/C13H20O2/c1-9(2)13(14)10(3)11-6-5-7-12(8-11)15-4/h11-12H,1,3,5-8H2,2,4H3/t11-,12+/m0/s1
InChIKeyNXRSEJITEVZSGK-NWDGAFQWSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds4

About 2-[(1S,3R)-3-methoxycyclohexyl]-4-methylpenta-1,4-dien-3-one

2-[(1S,3R)-3-methoxycyclohexyl]-4-methylpenta-1,4-dien-3-one (PubChem CID 129121251) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-[(1S,3R)-3-methoxycyclohexyl]-4-methylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name2-[(1S,3R)-3-methoxycyclohexyl]-4-methylpenta-1,4-dien-3-one
PubChem CID129121251
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-[(1S,3R)-3-methoxycyclohexyl]-4-methylpenta-1,4-dien-3-one
SMILESC=C(C)C(=O)C(=C)[C@H]1CCC[C@@H](OC)C1
InChIInChI=1S/C13H20O2/c1-9(2)13(14)10(3)11-6-5-7-12(8-11)15-4/h11-12H,1,3,5-8H2,2,4H3/t11-,12+/m0/s1
InChIKeyNXRSEJITEVZSGK-NWDGAFQWSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-methoxycyclohexyl]-4-methylpenta-1,4-dien-3-one?
The IUPAC name of 2-[(1S,3R)-3-methoxycyclohexyl]-4-methylpenta-1,4-dien-3-one (CID 129121251) is 2-[(1S,3R)-3-methoxycyclohexyl]-4-methylpenta-1,4-dien-3-one.
What is the SMILES notation for 2-[(1S,3R)-3-methoxycyclohexyl]-4-methylpenta-1,4-dien-3-one?
The canonical SMILES for 2-[(1S,3R)-3-methoxycyclohexyl]-4-methylpenta-1,4-dien-3-one is C=C(C)C(=O)C(=C)[C@H]1CCC[C@@H](OC)C1.
What is the InChIKey of 2-[(1S,3R)-3-methoxycyclohexyl]-4-methylpenta-1,4-dien-3-one?
The InChIKey is NXRSEJITEVZSGK-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(2)13(14)10(3)11-6-5-7-12(8-11)15-4/h11-12H,1,3,5-8H2,2,4H3/t11-,12+/m0/s1.
What are the key properties of 2-[(1S,3R)-3-methoxycyclohexyl]-4-methylpenta-1,4-dien-3-one?
2-[(1S,3R)-3-methoxycyclohexyl]-4-methylpenta-1,4-dien-3-one has a molecular weight of 208.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-methoxycyclohexyl]-4-methylpenta-1,4-dien-3-one is sourced from PubChem (CID 129121251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).