1,2-bis(ethenyl)benzene;3-chloroprop-1-enylbenzene;1-ethenyl-4-octylbenzene

C35H43Cl — CID 70369539

IUPAC1,2-bis(ethenyl)benzene;3-chloroprop-1-enylbenzene;1-ethenyl-4-octylbenzene
SMILESC=Cc1ccc(CCCCCCCC)cc1.C=Cc1ccccc1C=C.ClCC=Cc1ccccc1
InChIInChI=1S/C16H24.C10H10.C9H9Cl/c1-3-5-6-7-8-9-10-16-13-11-15(4-2)12-14-16;1-3-9-7-5-6-8-10(9)4-2;10-8-4-7-9-5-2-1-3-6-9/h4,11-14H,2-3,5-10H2,1H3;3-8H,1-2H2;1-7H,8H2
InChIKeyHDAIAPUJPXDKJR-UHFFFAOYSA-N
MW499.18 g/mol
LogP11.14
Rot. Bonds12

About 1,2-bis(ethenyl)benzene;3-chloroprop-1-enylbenzene;1-ethenyl-4-octylbenzene

1,2-bis(ethenyl)benzene;3-chloroprop-1-enylbenzene;1-ethenyl-4-octylbenzene (PubChem CID 70369539) has the molecular formula C35H43Cl and a molecular weight of 499.18 g/mol. Its IUPAC name is 1,2-bis(ethenyl)benzene;3-chloroprop-1-enylbenzene;1-ethenyl-4-octylbenzene.

Molecular Properties

Compound Name1,2-bis(ethenyl)benzene;3-chloroprop-1-enylbenzene;1-ethenyl-4-octylbenzene
PubChem CID70369539
Molecular FormulaC35H43Cl
Molecular Weight499.18 g/mol
Exact Mass498.31
IUPAC Name1,2-bis(ethenyl)benzene;3-chloroprop-1-enylbenzene;1-ethenyl-4-octylbenzene
SMILESC=Cc1ccc(CCCCCCCC)cc1.C=Cc1ccccc1C=C.ClCC=Cc1ccccc1
InChIInChI=1S/C16H24.C10H10.C9H9Cl/c1-3-5-6-7-8-9-10-16-13-11-15(4-2)12-14-16;1-3-9-7-5-6-8-10(9)4-2;10-8-4-7-9-5-2-1-3-6-9/h4,11-14H,2-3,5-10H2,1H3;3-8H,1-2H2;1-7H,8H2
InChIKeyHDAIAPUJPXDKJR-UHFFFAOYSA-N
XLogP11.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.18
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(ethenyl)benzene;hexylbenzene
CID 175593213
1-ethenyl-4-nonylbenzene;1-ethenyl-4-octylbenzene
CID 22646096
1-ethenyl-4-hexylbenzene
CID 21225742
1-butyl-2-ethenylbenzene;1-butyl-4-ethenylbenzene
CID 158873338
1-ethenyl-4-(5-phenylpentyl)benzene
CID 151483185
1-butyl-4-[(E)-2-phenylethenyl]benzene
CID 100931442
1-decyl-4-hept-1-enylbenzene
CID 173045869
1-ethenyl-2-(4-hexylphenyl)benzene
CID 173095750
4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 76558986
3-(4-hexylphenyl)prop-2-en-1-ol
CID 169454033
1-ethenyl-4-hexylbenzene;1-ethenyl-4-(methoxymethyl)benzene
CID 157182704
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(ethenyl)benzene;3-chloroprop-1-enylbenzene;1-ethenyl-4-octylbenzene?
The IUPAC name of 1,2-bis(ethenyl)benzene;3-chloroprop-1-enylbenzene;1-ethenyl-4-octylbenzene (CID 70369539) is 1,2-bis(ethenyl)benzene;3-chloroprop-1-enylbenzene;1-ethenyl-4-octylbenzene.
What is the SMILES notation for 1,2-bis(ethenyl)benzene;3-chloroprop-1-enylbenzene;1-ethenyl-4-octylbenzene?
The canonical SMILES for 1,2-bis(ethenyl)benzene;3-chloroprop-1-enylbenzene;1-ethenyl-4-octylbenzene is C=Cc1ccc(CCCCCCCC)cc1.C=Cc1ccccc1C=C.ClCC=Cc1ccccc1.
What is the InChIKey of 1,2-bis(ethenyl)benzene;3-chloroprop-1-enylbenzene;1-ethenyl-4-octylbenzene?
The InChIKey is HDAIAPUJPXDKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24.C10H10.C9H9Cl/c1-3-5-6-7-8-9-10-16-13-11-15(4-2)12-14-16;1-3-9-7-5-6-8-10(9)4-2;10-8-4-7-9-5-2-1-3-6-9/h4,11-14H,2-3,5-10H2,1H3;3-8H,1-2H2;1-7H,8H2.
What are the key properties of 1,2-bis(ethenyl)benzene;3-chloroprop-1-enylbenzene;1-ethenyl-4-octylbenzene?
1,2-bis(ethenyl)benzene;3-chloroprop-1-enylbenzene;1-ethenyl-4-octylbenzene has a molecular weight of 499.18 g/mol, XLogP of 11.14, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(ethenyl)benzene;3-chloroprop-1-enylbenzene;1-ethenyl-4-octylbenzene is sourced from PubChem (CID 70369539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).