1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene

C12H15ClO — CID 125492960

IUPAC1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene
SMILESC=CC[C@@H](OCC)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO/c1-3-5-12(14-4-2)10-6-8-11(13)9-7-10/h3,6-9,12H,1,4-5H2,2H3/t12-/m1/s1
InChIKeyAMRVWRXDOLBYPC-GFCCVEGCSA-N
MW210.70 g/mol
LogP3.99
Rot. Bonds5

About 1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene

1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene (PubChem CID 125492960) has the molecular formula C12H15ClO and a molecular weight of 210.70 g/mol. Its IUPAC name is 1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene
PubChem CID125492960
Molecular FormulaC12H15ClO
Molecular Weight210.70 g/mol
Exact Mass210.08
IUPAC Name1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene
SMILESC=CC[C@@H](OCC)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO/c1-3-5-12(14-4-2)10-6-8-11(13)9-7-10/h3,6-9,12H,1,4-5H2,2H3/t12-/m1/s1
InChIKeyAMRVWRXDOLBYPC-GFCCVEGCSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 53.99
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

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1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene
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1-chloro-4-(1-fluorobut-3-enyl)benzene
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1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene
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(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171212189
(1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine
CID 162516854
N-[1-(4-chlorophenyl)ethyl]pent-4-en-2-amine
CID 115632133
1-chloro-4-(1-non-8-enoxyethyl)benzene
CID 155664436
1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene
CID 100950686
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CID 102574540

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene?
The IUPAC name of 1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene (CID 125492960) is 1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene.
What is the SMILES notation for 1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene?
The canonical SMILES for 1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene is C=CC[C@@H](OCC)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene?
The InChIKey is AMRVWRXDOLBYPC-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15ClO/c1-3-5-12(14-4-2)10-6-8-11(13)9-7-10/h3,6-9,12H,1,4-5H2,2H3/t12-/m1/s1.
What are the key properties of 1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene?
1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene has a molecular weight of 210.70 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene is sourced from PubChem (CID 125492960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).