1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene

C13H17Cl — CID 131847427

IUPAC1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene
SMILESC=C[C@H](c1ccc(Cl)cc1)[C@H](C)CC
InChIInChI=1S/C13H17Cl/c1-4-10(3)13(5-2)11-6-8-12(14)9-7-11/h5-10,13H,2,4H2,1,3H3/t10-,13+/m1/s1
InChIKeyNDJRLWJDYQOORU-MFKMUULPSA-N
MW208.73 g/mol
LogP4.66
Rot. Bonds4

About 1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene

1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene (PubChem CID 131847427) has the molecular formula C13H17Cl and a molecular weight of 208.73 g/mol. Its IUPAC name is 1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene
PubChem CID131847427
Molecular FormulaC13H17Cl
Molecular Weight208.73 g/mol
Exact Mass208.10
IUPAC Name1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene
SMILESC=C[C@H](c1ccc(Cl)cc1)[C@H](C)CC
InChIInChI=1S/C13H17Cl/c1-4-10(3)13(5-2)11-6-8-12(14)9-7-11/h5-10,13H,2,4H2,1,3H3/t10-,13+/m1/s1
InChIKeyNDJRLWJDYQOORU-MFKMUULPSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.73
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene
CID 125492960
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate
CID 154714131
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-methylpentan-2-amine
CID 81352829
(1R,2R)-1-(4-chlorophenyl)-2-methylbut-3-en-1-ol
CID 14870787
1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene
CID 30612
1-(4-chlorophenyl)-2-(3-methylpentan-2-ylamino)ethanol
CID 54949960
1-(4-chlorophenyl)prop-2-en-1-amine
CID 12987192
1-chloro-4-(2-methylbut-3-enyl)benzene
CID 83931184
1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene
CID 122229914
3-(4-chlorophenyl)butanethial
CID 58279670
(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171212189

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene?
The IUPAC name of 1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene (CID 131847427) is 1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene.
What is the SMILES notation for 1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene?
The canonical SMILES for 1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene is C=C[C@H](c1ccc(Cl)cc1)[C@H](C)CC.
What is the InChIKey of 1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene?
The InChIKey is NDJRLWJDYQOORU-MFKMUULPSA-N. The full InChI is InChI=1S/C13H17Cl/c1-4-10(3)13(5-2)11-6-8-12(14)9-7-11/h5-10,13H,2,4H2,1,3H3/t10-,13+/m1/s1.
What are the key properties of 1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene?
1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene has a molecular weight of 208.73 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene is sourced from PubChem (CID 131847427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).