9-(2-chloropropan-2-yl)heptacosane

C30H61Cl — CID 151482832

IUPAC9-(2-chloropropan-2-yl)heptacosane
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCC)C(C)(C)Cl
InChIInChI=1S/C30H61Cl/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-29(30(3,4)31)27-25-23-12-10-8-6-2/h29H,5-28H2,1-4H3
InChIKeyPMVDDCVKCWSCMG-UHFFFAOYSA-N
MW457.27 g/mol
LogP12.02
Rot. Bonds25

About 9-(2-chloropropan-2-yl)heptacosane

9-(2-chloropropan-2-yl)heptacosane (PubChem CID 151482832) has the molecular formula C30H61Cl and a molecular weight of 457.27 g/mol. Its IUPAC name is 9-(2-chloropropan-2-yl)heptacosane.

Molecular Properties

Compound Name9-(2-chloropropan-2-yl)heptacosane
PubChem CID151482832
Molecular FormulaC30H61Cl
Molecular Weight457.27 g/mol
Exact Mass456.45
IUPAC Name9-(2-chloropropan-2-yl)heptacosane
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCC)C(C)(C)Cl
InChIInChI=1S/C30H61Cl/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-29(30(3,4)31)27-25-23-12-10-8-6-2/h29H,5-28H2,1-4H3
InChIKeyPMVDDCVKCWSCMG-UHFFFAOYSA-N
XLogP12.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.27
LogP ≤ 512.02
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

9-(2-chloropropan-2-yl)heptadecane
CID 151028033
azane;4-(2-chloropropan-2-yl)octadecan-1-amine
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2-chloro-3-ethyl-2-methylheptane
CID 141208623
azane;4-(2-chloropropan-2-yl)octadecyl-triethoxysilane
CID 172702580
9-tert-butylhenicosane
CID 150708915
11-(2-methylheptan-2-yl)docosane
CID 57252514
2-chloro-2,3-dimethyltridecane
CID 87222996
2-chloro-2,3-dimethylnonane
CID 87897655
2-(2-chloropropan-2-yl)tridecylbenzene
CID 175479853
6-tert-butylundecane
CID 90714582
3-hexyl-2-methylundecan-2-amine
CID 89005835
9-tert-butyl-14-octyldocosane
CID 166495626

Frequently Asked Questions

What is the IUPAC name of 9-(2-chloropropan-2-yl)heptacosane?
The IUPAC name of 9-(2-chloropropan-2-yl)heptacosane (CID 151482832) is 9-(2-chloropropan-2-yl)heptacosane.
What is the SMILES notation for 9-(2-chloropropan-2-yl)heptacosane?
The canonical SMILES for 9-(2-chloropropan-2-yl)heptacosane is CCCCCCCCCCCCCCCCCCC(CCCCCCCC)C(C)(C)Cl.
What is the InChIKey of 9-(2-chloropropan-2-yl)heptacosane?
The InChIKey is PMVDDCVKCWSCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61Cl/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-29(30(3,4)31)27-25-23-12-10-8-6-2/h29H,5-28H2,1-4H3.
What are the key properties of 9-(2-chloropropan-2-yl)heptacosane?
9-(2-chloropropan-2-yl)heptacosane has a molecular weight of 457.27 g/mol, XLogP of 12.02, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloropropan-2-yl)heptacosane is sourced from PubChem (CID 151482832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).