1-(3-chloropentan-3-yl)-2-tetradecylbenzene

C25H43Cl — CID 172561947

IUPAC1-(3-chloropentan-3-yl)-2-tetradecylbenzene
SMILESCCCCCCCCCCCCCCc1ccccc1C(Cl)(CC)CC
InChIInChI=1S/C25H43Cl/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23)25(26,5-2)6-3/h18-19,21-22H,4-17,20H2,1-3H3
InChIKeyYYGAVYXGMBAFDJ-UHFFFAOYSA-N
MW379.07 g/mol
LogP9.18
Rot. Bonds16

About 1-(3-chloropentan-3-yl)-2-tetradecylbenzene

1-(3-chloropentan-3-yl)-2-tetradecylbenzene (PubChem CID 172561947) has the molecular formula C25H43Cl and a molecular weight of 379.07 g/mol. Its IUPAC name is 1-(3-chloropentan-3-yl)-2-tetradecylbenzene.

Molecular Properties

Compound Name1-(3-chloropentan-3-yl)-2-tetradecylbenzene
PubChem CID172561947
Molecular FormulaC25H43Cl
Molecular Weight379.07 g/mol
Exact Mass378.31
IUPAC Name1-(3-chloropentan-3-yl)-2-tetradecylbenzene
SMILESCCCCCCCCCCCCCCc1ccccc1C(Cl)(CC)CC
InChIInChI=1S/C25H43Cl/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23)25(26,5-2)6-3/h18-19,21-22H,4-17,20H2,1-3H3
InChIKeyYYGAVYXGMBAFDJ-UHFFFAOYSA-N
XLogP9.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.07
LogP ≤ 59.18
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

1-(2-chloropropan-2-yl)-2-dodecylbenzene
CID 22556238
azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene
CID 70233090
1-(2-bromopropan-2-yl)-2-undecylbenzene
CID 166519006
1-(2-bromopropan-2-yl)-2-tetradecylbenzene
CID 141042240
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1,2-di(undecyl)benzene
CID 3019479
2-(2-dodecylphenyl)propan-2-ylphosphane;hydrochloride
CID 173357060
2-(2-octylphenyl)propan-2-amine;hydrobromide
CID 173314591
1-(1,1-difluoroethyl)-2-pentylbenzene
CID 143129325

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropentan-3-yl)-2-tetradecylbenzene?
The IUPAC name of 1-(3-chloropentan-3-yl)-2-tetradecylbenzene (CID 172561947) is 1-(3-chloropentan-3-yl)-2-tetradecylbenzene.
What is the SMILES notation for 1-(3-chloropentan-3-yl)-2-tetradecylbenzene?
The canonical SMILES for 1-(3-chloropentan-3-yl)-2-tetradecylbenzene is CCCCCCCCCCCCCCc1ccccc1C(Cl)(CC)CC.
What is the InChIKey of 1-(3-chloropentan-3-yl)-2-tetradecylbenzene?
The InChIKey is YYGAVYXGMBAFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43Cl/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23)25(26,5-2)6-3/h18-19,21-22H,4-17,20H2,1-3H3.
What are the key properties of 1-(3-chloropentan-3-yl)-2-tetradecylbenzene?
1-(3-chloropentan-3-yl)-2-tetradecylbenzene has a molecular weight of 379.07 g/mol, XLogP of 9.18, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropentan-3-yl)-2-tetradecylbenzene is sourced from PubChem (CID 172561947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).