1,2,3-trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene

C15H26O4 — CID 145001992

IUPAC1,2,3-trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene
SMILESC=CCC1CC(OC)=C(OC)C(OC)(OC(C)C)C1
InChIInChI=1S/C15H26O4/c1-7-8-12-9-13(16-4)14(17-5)15(10-12,18-6)19-11(2)3/h7,11-12H,1,8-10H2,2-6H3
InChIKeyICOQYDWIGKFAGO-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.24
Rot. Bonds7

About 1,2,3-trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene

1,2,3-trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene (PubChem CID 145001992) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1,2,3-trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene.

Molecular Properties

Compound Name1,2,3-trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene
PubChem CID145001992
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name1,2,3-trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene
SMILESC=CCC1CC(OC)=C(OC)C(OC)(OC(C)C)C1
InChIInChI=1S/C15H26O4/c1-7-8-12-9-13(16-4)14(17-5)15(10-12,18-6)19-11(2)3/h7,11-12H,1,8-10H2,2-6H3
InChIKeyICOQYDWIGKFAGO-UHFFFAOYSA-N
XLogP3.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3-Diethoxy-5,5-dimethylcyclohexenylium perchlorate
CID 15626777
(2S,3R,4R)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3,6-dimethyl-3,4-dihydro-2H-pyran
CID 23635075
1,2,3,3-Tetramethoxy-4-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexene
CID 118664261
2,3,4,4-Tetramethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-ol
CID 118674698
1,2,3,3-Tetramethoxy-4-methyl-5-(3-methylbut-2-enyl)cyclohexene
CID 118674713
1,3-Dimethoxy-5-methylcyclohexene
CID 123659997
1,2,3,3-tetramethoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexene
CID 145001951
2-Hex-1-enyl-2-methoxy-3-methyloxane
CID 150187464
4-Ethyl-1,3-dimethoxy-6-methylcyclohexene
CID 163495320
6,6-Dimethoxy-3-(methoxymethyl)-2-oxabicyclo[3.3.1]non-7-ene
CID 163617612
2-methoxy-3-[(E)-1-methoxybut-2-enyl]oxane
CID 10241901
(5R)-2-propan-2-yl-1,10-dioxaspiro[4.5]dec-3-ene
CID 21608043

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene?
The IUPAC name of 1,2,3-trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene (CID 145001992) is 1,2,3-trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene.
What is the SMILES notation for 1,2,3-trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene?
The canonical SMILES for 1,2,3-trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene is C=CCC1CC(OC)=C(OC)C(OC)(OC(C)C)C1.
What is the InChIKey of 1,2,3-trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene?
The InChIKey is ICOQYDWIGKFAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-7-8-12-9-13(16-4)14(17-5)15(10-12,18-6)19-11(2)3/h7,11-12H,1,8-10H2,2-6H3.
What are the key properties of 1,2,3-trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene?
1,2,3-trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene has a molecular weight of 270.37 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene is sourced from PubChem (CID 145001992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).