buta-1,3-diene;6-chlorohex-1-enylbenzene

C16H21Cl — CID 173180701

IUPACbuta-1,3-diene;6-chlorohex-1-enylbenzene
SMILESC=CC=C.ClCCCCC=Cc1ccccc1
InChIInChI=1S/C12H15Cl.C4H6/c13-11-7-2-1-4-8-12-9-5-3-6-10-12;1-3-4-2/h3-6,8-10H,1-2,7,11H2;3-4H,1-2H2
InChIKeyGCEIULJLSQPDKQ-UHFFFAOYSA-N
MW248.80 g/mol
LogP5.47
Rot. Bonds6

About buta-1,3-diene;6-chlorohex-1-enylbenzene

buta-1,3-diene;6-chlorohex-1-enylbenzene (PubChem CID 173180701) has the molecular formula C16H21Cl and a molecular weight of 248.80 g/mol. Its IUPAC name is buta-1,3-diene;6-chlorohex-1-enylbenzene.

Molecular Properties

Compound Namebuta-1,3-diene;6-chlorohex-1-enylbenzene
PubChem CID173180701
Molecular FormulaC16H21Cl
Molecular Weight248.80 g/mol
Exact Mass248.13
IUPAC Namebuta-1,3-diene;6-chlorohex-1-enylbenzene
SMILESC=CC=C.ClCCCCC=Cc1ccccc1
InChIInChI=1S/C12H15Cl.C4H6/c13-11-7-2-1-4-8-12-9-5-3-6-10-12;1-3-4-2/h3-6,8-10H,1-2,7,11H2;3-4H,1-2H2
InChIKeyGCEIULJLSQPDKQ-UHFFFAOYSA-N
XLogP5.47
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 ≤ 55.47
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze buta-1,3-diene;6-chlorohex-1-enylbenzene 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

[(E)-6-bromohex-1-enyl]benzene
CID 11172477
hex-1-enylbenzene;prop-1-ene
CID 157442084
[(E)-octadec-1-enyl]benzene
CID 22722345
(E)-9-phenylnon-8-en-1-ol
CID 10489025
1,2-bis(ethenyl)benzene;6-bromohex-1-enylbenzene
CID 162211606
[(E)-5-bromopent-1-enyl]benzene
CID 10977131
[(E)-5-iodopent-1-enyl]benzene
CID 87330563
5-phenoxypent-1-enylbenzene
CID 173201484
6-phenylhex-5-enoxysilane
CID 123359434
(NE)-N-[(Z)-6-phenylhex-5-enylidene]hydroxylamine
CID 177427914
[(E)-8-chlorooct-1-en-4-ynyl]benzene
CID 14322104
[(E)-3-chloroprop-1-enyl]benzene;hydron
CID 174539817

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;6-chlorohex-1-enylbenzene?
The IUPAC name of buta-1,3-diene;6-chlorohex-1-enylbenzene (CID 173180701) is buta-1,3-diene;6-chlorohex-1-enylbenzene.
What is the SMILES notation for buta-1,3-diene;6-chlorohex-1-enylbenzene?
The canonical SMILES for buta-1,3-diene;6-chlorohex-1-enylbenzene is C=CC=C.ClCCCCC=Cc1ccccc1.
What is the InChIKey of buta-1,3-diene;6-chlorohex-1-enylbenzene?
The InChIKey is GCEIULJLSQPDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl.C4H6/c13-11-7-2-1-4-8-12-9-5-3-6-10-12;1-3-4-2/h3-6,8-10H,1-2,7,11H2;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;6-chlorohex-1-enylbenzene?
buta-1,3-diene;6-chlorohex-1-enylbenzene has a molecular weight of 248.80 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;6-chlorohex-1-enylbenzene is sourced from PubChem (CID 173180701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).