2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C23H34O — CID 139864925

IUPAC2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCc1ccc(C2CCC3CC(OCCC)CCC3C2)cc1
InChIInChI=1S/C23H34O/c1-3-5-6-18-7-9-19(10-8-18)20-11-12-22-17-23(24-15-4-2)14-13-21(22)16-20/h3,7-10,20-23H,1,4-6,11-17H2,2H3
InChIKeyCJTROUZGYMGZBE-UHFFFAOYSA-N
MW326.52 g/mol
LogP6.28
Rot. Bonds7

About 2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139864925) has the molecular formula C23H34O and a molecular weight of 326.52 g/mol. Its IUPAC name is 2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139864925
Molecular FormulaC23H34O
Molecular Weight326.52 g/mol
Exact Mass326.26
IUPAC Name2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCc1ccc(C2CCC3CC(OCCC)CCC3C2)cc1
InChIInChI=1S/C23H34O/c1-3-5-6-18-7-9-19(10-8-18)20-11-12-22-17-23(24-15-4-2)14-13-21(22)16-20/h3,7-10,20-23H,1,4-6,11-17H2,2H3
InChIKeyCJTROUZGYMGZBE-UHFFFAOYSA-N
XLogP6.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-but-3-enylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837107
(2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809434
2-(4-but-3-enylphenyl)-6-[2-(4-butylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837254
2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837290
(2R,4aR,8aR)-2-but-3-enyl-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809752
4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene
CID 139749386
2-ethoxy-6-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870531
2-(4-ethoxycyclohexyl)-6-[4-[(E)-pent-3-enyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868631
2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865136
2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865676
2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967578
2-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-but-3-enylnaphthalene
CID 20807923

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139864925) is 2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCc1ccc(C2CCC3CC(OCCC)CCC3C2)cc1.
What is the InChIKey of 2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is CJTROUZGYMGZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O/c1-3-5-6-18-7-9-19(10-8-18)20-11-12-22-17-23(24-15-4-2)14-13-21(22)16-20/h3,7-10,20-23H,1,4-6,11-17H2,2H3.
What are the key properties of 2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 326.52 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139864925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).