(2-chloro-2-methylundecan-3-yl)benzene

C18H29Cl — CID 151297079

IUPAC(2-chloro-2-methylundecan-3-yl)benzene
SMILESCCCCCCCCC(c1ccccc1)C(C)(C)Cl
InChIInChI=1S/C18H29Cl/c1-4-5-6-7-8-12-15-17(18(2,3)19)16-13-10-9-11-14-16/h9-11,13-14,17H,4-8,12,15H2,1-3H3
InChIKeyOBQBYXVEABQSOS-UHFFFAOYSA-N
MW280.88 g/mol
LogP6.54
Rot. Bonds9

About (2-chloro-2-methylundecan-3-yl)benzene

(2-chloro-2-methylundecan-3-yl)benzene (PubChem CID 151297079) has the molecular formula C18H29Cl and a molecular weight of 280.88 g/mol. Its IUPAC name is (2-chloro-2-methylundecan-3-yl)benzene.

Molecular Properties

Compound Name(2-chloro-2-methylundecan-3-yl)benzene
PubChem CID151297079
Molecular FormulaC18H29Cl
Molecular Weight280.88 g/mol
Exact Mass280.20
IUPAC Name(2-chloro-2-methylundecan-3-yl)benzene
SMILESCCCCCCCCC(c1ccccc1)C(C)(C)Cl
InChIInChI=1S/C18H29Cl/c1-4-5-6-7-8-12-15-17(18(2,3)19)16-13-10-9-11-14-16/h9-11,13-14,17H,4-8,12,15H2,1-3H3
InChIKeyOBQBYXVEABQSOS-UHFFFAOYSA-N
XLogP6.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.88
LogP ≤ 56.54
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'}

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Related Compounds

2,2-dichloroundecan-3-ylbenzene
CID 151571814
(1-chloro-1,1-diphenyldocosan-2-yl)benzene
CID 88670042
2,2-dimethoxyundecan-3-ylbenzene
CID 152553562
2-amino-2-methyl-3-phenyldodecan-1-ol
CID 174465183
1,1,2-triphenyltetradecan-1-amine
CID 87776795
3-ethyl-4-phenyloctadecan-3-amine;hydrochloride
CID 173426899
5-phenyl-4-propylpentadecan-4-amine;hydrochloride
CID 173426858
1,1,2-triphenylhexadecylphosphane;hydrochloride
CID 118389380
azanium 2-methyl-3-phenylpentadecane-2-sulfonate
CID 140998618
chloromethane;1-phenyltridecan-1-amine
CID 175245788
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613

Frequently Asked Questions

What is the IUPAC name of (2-chloro-2-methylundecan-3-yl)benzene?
The IUPAC name of (2-chloro-2-methylundecan-3-yl)benzene (CID 151297079) is (2-chloro-2-methylundecan-3-yl)benzene.
What is the SMILES notation for (2-chloro-2-methylundecan-3-yl)benzene?
The canonical SMILES for (2-chloro-2-methylundecan-3-yl)benzene is CCCCCCCCC(c1ccccc1)C(C)(C)Cl.
What is the InChIKey of (2-chloro-2-methylundecan-3-yl)benzene?
The InChIKey is OBQBYXVEABQSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Cl/c1-4-5-6-7-8-12-15-17(18(2,3)19)16-13-10-9-11-14-16/h9-11,13-14,17H,4-8,12,15H2,1-3H3.
What are the key properties of (2-chloro-2-methylundecan-3-yl)benzene?
(2-chloro-2-methylundecan-3-yl)benzene has a molecular weight of 280.88 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-2-methylundecan-3-yl)benzene is sourced from PubChem (CID 151297079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).