1-(4-bromododec-1-en-4-yl)-2-prop-2-enylbenzene

C21H31Br — CID 170699566

IUPAC1-(4-bromododec-1-en-4-yl)-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1C(Br)(CC=C)CCCCCCCC
InChIInChI=1S/C21H31Br/c1-4-7-8-9-10-13-18-21(22,17-6-3)20-16-12-11-15-19(20)14-5-2/h5-6,11-12,15-16H,2-4,7-10,13-14,17-18H2,1H3
InChIKeyKSFQQBCGHCGDTC-UHFFFAOYSA-N
MW363.38 g/mol
LogP7.33
Rot. Bonds12

About 1-(4-bromododec-1-en-4-yl)-2-prop-2-enylbenzene

1-(4-bromododec-1-en-4-yl)-2-prop-2-enylbenzene (PubChem CID 170699566) has the molecular formula C21H31Br and a molecular weight of 363.38 g/mol. Its IUPAC name is 1-(4-bromododec-1-en-4-yl)-2-prop-2-enylbenzene.

Molecular Properties

Compound Name1-(4-bromododec-1-en-4-yl)-2-prop-2-enylbenzene
PubChem CID170699566
Molecular FormulaC21H31Br
Molecular Weight363.38 g/mol
Exact Mass362.16
IUPAC Name1-(4-bromododec-1-en-4-yl)-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1C(Br)(CC=C)CCCCCCCC
InChIInChI=1S/C21H31Br/c1-4-7-8-9-10-13-18-21(22,17-6-3)20-16-12-11-15-19(20)14-5-2/h5-6,11-12,15-16H,2-4,7-10,13-14,17-18H2,1H3
InChIKeyKSFQQBCGHCGDTC-UHFFFAOYSA-N
XLogP7.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 57.33
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromododec-1-en-4-yl)-2-prop-2-enylbenzene?
The IUPAC name of 1-(4-bromododec-1-en-4-yl)-2-prop-2-enylbenzene (CID 170699566) is 1-(4-bromododec-1-en-4-yl)-2-prop-2-enylbenzene.
What is the SMILES notation for 1-(4-bromododec-1-en-4-yl)-2-prop-2-enylbenzene?
The canonical SMILES for 1-(4-bromododec-1-en-4-yl)-2-prop-2-enylbenzene is C=CCc1ccccc1C(Br)(CC=C)CCCCCCCC.
What is the InChIKey of 1-(4-bromododec-1-en-4-yl)-2-prop-2-enylbenzene?
The InChIKey is KSFQQBCGHCGDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Br/c1-4-7-8-9-10-13-18-21(22,17-6-3)20-16-12-11-15-19(20)14-5-2/h5-6,11-12,15-16H,2-4,7-10,13-14,17-18H2,1H3.
What are the key properties of 1-(4-bromododec-1-en-4-yl)-2-prop-2-enylbenzene?
1-(4-bromododec-1-en-4-yl)-2-prop-2-enylbenzene has a molecular weight of 363.38 g/mol, XLogP of 7.33, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromododec-1-en-4-yl)-2-prop-2-enylbenzene is sourced from PubChem (CID 170699566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).