1-chloro-2-methyl-3-[(Z)-3-methylideneoct-1-enyl]benzene

C16H21Cl — CID 167065428

IUPAC1-chloro-2-methyl-3-[(Z)-3-methylideneoct-1-enyl]benzene
SMILESC=C(/C=C\c1cccc(Cl)c1C)CCCCC
InChIInChI=1S/C16H21Cl/c1-4-5-6-8-13(2)11-12-15-9-7-10-16(17)14(15)3/h7,9-12H,2,4-6,8H2,1,3H3/b12-11-
InChIKeyJFTRCGWNZYZELM-QXMHVHEDSA-N
MW248.80 g/mol
LogP5.80
Rot. Bonds6

About 1-chloro-2-methyl-3-[(Z)-3-methylideneoct-1-enyl]benzene

1-chloro-2-methyl-3-[(Z)-3-methylideneoct-1-enyl]benzene (PubChem CID 167065428) has the molecular formula C16H21Cl and a molecular weight of 248.80 g/mol. Its IUPAC name is 1-chloro-2-methyl-3-[(Z)-3-methylideneoct-1-enyl]benzene.

Molecular Properties

Compound Name1-chloro-2-methyl-3-[(Z)-3-methylideneoct-1-enyl]benzene
PubChem CID167065428
Molecular FormulaC16H21Cl
Molecular Weight248.80 g/mol
Exact Mass248.13
IUPAC Name1-chloro-2-methyl-3-[(Z)-3-methylideneoct-1-enyl]benzene
SMILESC=C(/C=C\c1cccc(Cl)c1C)CCCCC
InChIInChI=1S/C16H21Cl/c1-4-5-6-8-13(2)11-12-15-9-7-10-16(17)14(15)3/h7,9-12H,2,4-6,8H2,1,3H3/b12-11-
InChIKeyJFTRCGWNZYZELM-QXMHVHEDSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.80
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-but-1-enyl-3-chloro-2-methylbenzene
CID 143069251
1-(2,6-dichlorophenyl)heptan-1-one
CID 114966663
3-(3-chloro-2-methylphenyl)-N-methylprop-2-en-1-amine
CID 169473159
1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene
CID 167713006
1-(2,6-dichlorophenyl)pentan-1-one
CID 83950203
N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-tetradecanoylhydrazinyl)butanamide
CID 54791904
3-hept-1-enyl-2-methylphenol
CID 140713587
1-methyl-3-oct-1-en-2-ylbenzene
CID 102357647
(E)-4-methylideneundec-2-ene
CID 13425645
3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839
1-chloro-2-ethenylbenzene;pentane
CID 174548012
2-methyl-3-pentadec-1-enylphenol
CID 69052424

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-3-[(Z)-3-methylideneoct-1-enyl]benzene?
The IUPAC name of 1-chloro-2-methyl-3-[(Z)-3-methylideneoct-1-enyl]benzene (CID 167065428) is 1-chloro-2-methyl-3-[(Z)-3-methylideneoct-1-enyl]benzene.
What is the SMILES notation for 1-chloro-2-methyl-3-[(Z)-3-methylideneoct-1-enyl]benzene?
The canonical SMILES for 1-chloro-2-methyl-3-[(Z)-3-methylideneoct-1-enyl]benzene is C=C(/C=C\c1cccc(Cl)c1C)CCCCC.
What is the InChIKey of 1-chloro-2-methyl-3-[(Z)-3-methylideneoct-1-enyl]benzene?
The InChIKey is JFTRCGWNZYZELM-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H21Cl/c1-4-5-6-8-13(2)11-12-15-9-7-10-16(17)14(15)3/h7,9-12H,2,4-6,8H2,1,3H3/b12-11-.
What are the key properties of 1-chloro-2-methyl-3-[(Z)-3-methylideneoct-1-enyl]benzene?
1-chloro-2-methyl-3-[(Z)-3-methylideneoct-1-enyl]benzene has a molecular weight of 248.80 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-3-[(Z)-3-methylideneoct-1-enyl]benzene is sourced from PubChem (CID 167065428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).