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

C18H30O3 — CID 101072501

IUPAC(4S)-2-butyl-4-methoxy-6-methyl-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(CCCC)=C1OC(C)C
InChIInChI=1S/C18H30O3/c1-8-9-10-15-16(19)14(6)11-18(20-7,12(2)3)17(15)21-13(4)5/h13-14H,2,8-11H2,1,3-7H3/t14?,18-/m0/s1
InChIKeyDFOQKWXMHWDKKU-IBYPIGCZSA-N
MW294.44 g/mol
LogP4.43
Rot. Bonds7

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

(4S)-2-butyl-4-methoxy-6-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 101072501) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (4S)-2-butyl-4-methoxy-6-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-2-butyl-4-methoxy-6-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID101072501
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(4S)-2-butyl-4-methoxy-6-methyl-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(CCCC)=C1OC(C)C
InChIInChI=1S/C18H30O3/c1-8-9-10-15-16(19)14(6)11-18(20-7,12(2)3)17(15)21-13(4)5/h13-14H,2,8-11H2,1,3-7H3/t14?,18-/m0/s1
InChIKeyDFOQKWXMHWDKKU-IBYPIGCZSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
4-Butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one
CID 134987524
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
3-[[(4S)-3-(1-ethoxyethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]cyclopent-2-en-1-one
CID 170070036
4-Ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742894
4-Methyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742911
3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one
CID 11357146
2,6-Dimethyl-2-prop-1-en-2-yl-3,5,6,7-tetrahydro-1-benzofuran-4-one
CID 11435691
(4S)-4-methoxy-2,6-dimethyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one
CID 101072500
2-Butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 101072506

Frequently Asked Questions

What is the IUPAC name of (4S)-2-butyl-4-methoxy-6-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of (4S)-2-butyl-4-methoxy-6-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one (CID 101072501) is (4S)-2-butyl-4-methoxy-6-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-2-butyl-4-methoxy-6-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-2-butyl-4-methoxy-6-methyl-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(CCCC)=C1OC(C)C.
What is the InChIKey of (4S)-2-butyl-4-methoxy-6-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is DFOQKWXMHWDKKU-IBYPIGCZSA-N. The full InChI is InChI=1S/C18H30O3/c1-8-9-10-15-16(19)14(6)11-18(20-7,12(2)3)17(15)21-13(4)5/h13-14H,2,8-11H2,1,3-7H3/t14?,18-/m0/s1.
What are the key properties of (4S)-2-butyl-4-methoxy-6-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one?
(4S)-2-butyl-4-methoxy-6-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 294.44 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-butyl-4-methoxy-6-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 101072501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).