1-octan-3-yl-4-prop-1-en-2-ylbenzene

C17H26 — CID 144723929

IUPAC1-octan-3-yl-4-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccc(C(CC)CCCCC)cc1
InChIInChI=1S/C17H26/c1-5-7-8-9-15(6-2)17-12-10-16(11-13-17)14(3)4/h10-13,15H,3,5-9H2,1-2,4H3
InChIKeyXYNMGUIVCBWJRK-UHFFFAOYSA-N
MW230.39 g/mol
LogP5.79
Rot. Bonds7

About 1-octan-3-yl-4-prop-1-en-2-ylbenzene

1-octan-3-yl-4-prop-1-en-2-ylbenzene (PubChem CID 144723929) has the molecular formula C17H26 and a molecular weight of 230.39 g/mol. Its IUPAC name is 1-octan-3-yl-4-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1-octan-3-yl-4-prop-1-en-2-ylbenzene
PubChem CID144723929
Molecular FormulaC17H26
Molecular Weight230.39 g/mol
Exact Mass230.20
IUPAC Name1-octan-3-yl-4-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccc(C(CC)CCCCC)cc1
InChIInChI=1S/C17H26/c1-5-7-8-9-15(6-2)17-12-10-16(11-13-17)14(3)4/h10-13,15H,3,5-9H2,1-2,4H3
InChIKeyXYNMGUIVCBWJRK-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.39
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-octan-3-yl-4-prop-1-en-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-heptan-4-yl-4-prop-1-en-2-ylbenzene
CID 144559861
4-dodecan-3-ylphenol
CID 12820022
octan-3-ylbenzene
CID 519547
1-heptan-3-yl-4-propan-2-ylbenzene
CID 58413560
1-methyl-4-undecan-6-ylbenzene
CID 54207407
1,3-dimethyl-5-octan-3-ylbenzene
CID 19963892
4-undecan-6-ylphenol
CID 66867197
1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene
CID 159351496
2-octan-3-ylnaphthalene
CID 14029920
4-dodecan-3-ylbenzaldehyde
CID 57123935
4-hexadecan-7-ylphenol
CID 71320883
N-hexyl-1-(4-prop-1-en-2-ylphenyl)methanimine
CID 90407063

Frequently Asked Questions

What is the IUPAC name of 1-octan-3-yl-4-prop-1-en-2-ylbenzene?
The IUPAC name of 1-octan-3-yl-4-prop-1-en-2-ylbenzene (CID 144723929) is 1-octan-3-yl-4-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1-octan-3-yl-4-prop-1-en-2-ylbenzene?
The canonical SMILES for 1-octan-3-yl-4-prop-1-en-2-ylbenzene is C=C(C)c1ccc(C(CC)CCCCC)cc1.
What is the InChIKey of 1-octan-3-yl-4-prop-1-en-2-ylbenzene?
The InChIKey is XYNMGUIVCBWJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26/c1-5-7-8-9-15(6-2)17-12-10-16(11-13-17)14(3)4/h10-13,15H,3,5-9H2,1-2,4H3.
What are the key properties of 1-octan-3-yl-4-prop-1-en-2-ylbenzene?
1-octan-3-yl-4-prop-1-en-2-ylbenzene has a molecular weight of 230.39 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octan-3-yl-4-prop-1-en-2-ylbenzene is sourced from PubChem (CID 144723929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).