(4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one

C15H24O3 — CID 101072500

IUPAC(4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@@]1(OC)CC(C)C(=O)C(C)=C1OC(C)C
InChIInChI=1S/C15H24O3/c1-9(2)15(17-7)8-11(5)13(16)12(6)14(15)18-10(3)4/h10-11H,1,8H2,2-7H3/t11?,15-/m0/s1
InChIKeyXORSQZAVOHZSMQ-MHTVFEQDSA-N
MW252.35 g/mol
LogP3.26
Rot. Bonds4

About (4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one

(4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 101072500) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID101072500
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@@]1(OC)CC(C)C(=O)C(C)=C1OC(C)C
InChIInChI=1S/C15H24O3/c1-9(2)15(17-7)8-11(5)13(16)12(6)14(15)18-10(3)4/h10-11H,1,8H2,2-7H3/t11?,15-/m0/s1
InChIKeyXORSQZAVOHZSMQ-MHTVFEQDSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one with MolForge

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Related Compounds

Tricycloalternarene 4a
CID 10497654
(3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 162977921
(5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one
CID 10082122
4-Butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one
CID 134987524
1(2H)-Dibenzofuranone, 3,4,5a,8,9,9a-hexahydro-3,3-dimethyl-
CID 10798872
4-(4-Methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one
CID 19034353
1-(3-Methoxy-6-methyl-4-propoxycyclohexen-1-yl)ethanone
CID 118983597
6,6-Dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 142730236
2-But-2-en-2-yl-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742884
4-Ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742894
2-But-2-en-2-yl-4-ethyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742903
4-Methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742911

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one (CID 101072500) is (4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)[C@@]1(OC)CC(C)C(=O)C(C)=C1OC(C)C.
What is the InChIKey of (4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is XORSQZAVOHZSMQ-MHTVFEQDSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)15(17-7)8-11(5)13(16)12(6)14(15)18-10(3)4/h10-11H,1,8H2,2-7H3/t11?,15-/m0/s1.
What are the key properties of (4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one?
(4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 252.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 101072500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).