2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene

C19H31ClO — CID 54425334

IUPAC2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene
SMILESCCCCCOc1ccc(C(C)(C)CCCCC)cc1Cl
InChIInChI=1S/C19H31ClO/c1-5-7-9-13-19(3,4)16-11-12-18(17(20)15-16)21-14-10-8-6-2/h11-12,15H,5-10,13-14H2,1-4H3
InChIKeyFRYQEKJXLZUJMT-UHFFFAOYSA-N
MW310.91 g/mol
LogP6.77
Rot. Bonds10

About 2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene

2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene (PubChem CID 54425334) has the molecular formula C19H31ClO and a molecular weight of 310.91 g/mol. Its IUPAC name is 2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene.

Molecular Properties

Compound Name2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene
PubChem CID54425334
Molecular FormulaC19H31ClO
Molecular Weight310.91 g/mol
Exact Mass310.21
IUPAC Name2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene
SMILESCCCCCOc1ccc(C(C)(C)CCCCC)cc1Cl
InChIInChI=1S/C19H31ClO/c1-5-7-9-13-19(3,4)16-11-12-18(17(20)15-16)21-14-10-8-6-2/h11-12,15H,5-10,13-14H2,1-4H3
InChIKeyFRYQEKJXLZUJMT-UHFFFAOYSA-N
XLogP6.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.91
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
3-chloro-4-nonoxyaniline
CID 43129005
3-chloro-4-pentoxyaniline;hydrochloride
CID 134110655
5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide
CID 54107930
N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63485646
1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine
CID 2216579
2-chloro-4-methylsulfanyl-1-pentoxybenzene
CID 91657258
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride
CID 54418079
5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide
CID 54011921
2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride
CID 139633642

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene?
The IUPAC name of 2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene (CID 54425334) is 2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene.
What is the SMILES notation for 2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene?
The canonical SMILES for 2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene is CCCCCOc1ccc(C(C)(C)CCCCC)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene?
The InChIKey is FRYQEKJXLZUJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClO/c1-5-7-9-13-19(3,4)16-11-12-18(17(20)15-16)21-14-10-8-6-2/h11-12,15H,5-10,13-14H2,1-4H3.
What are the key properties of 2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene?
2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene has a molecular weight of 310.91 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene is sourced from PubChem (CID 54425334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).