9-(2-chloropropan-2-yl)heptadecane

C20H41Cl — CID 151028033

IUPAC9-(2-chloropropan-2-yl)heptadecane
SMILESCCCCCCCCC(CCCCCCCC)C(C)(C)Cl
InChIInChI=1S/C20H41Cl/c1-5-7-9-11-13-15-17-19(20(3,4)21)18-16-14-12-10-8-6-2/h19H,5-18H2,1-4H3
InChIKeyLZLOFHCOKLPBIT-UHFFFAOYSA-N
MW317.00 g/mol
LogP8.12
Rot. Bonds15

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

9-(2-chloropropan-2-yl)heptadecane (PubChem CID 151028033) has the molecular formula C20H41Cl and a molecular weight of 317.00 g/mol. Its IUPAC name is 9-(2-chloropropan-2-yl)heptadecane.

Molecular Properties

Compound Name9-(2-chloropropan-2-yl)heptadecane
PubChem CID151028033
Molecular FormulaC20H41Cl
Molecular Weight317.00 g/mol
Exact Mass316.29
IUPAC Name9-(2-chloropropan-2-yl)heptadecane
SMILESCCCCCCCCC(CCCCCCCC)C(C)(C)Cl
InChIInChI=1S/C20H41Cl/c1-5-7-9-11-13-15-17-19(20(3,4)21)18-16-14-12-10-8-6-2/h19H,5-18H2,1-4H3
InChIKeyLZLOFHCOKLPBIT-UHFFFAOYSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.00
LogP ≤ 58.12
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)heptacosane
CID 151482832
azane;4-(2-chloropropan-2-yl)octadecan-1-amine
CID 174713785
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-dimethylnonane
CID 87897655
2-chloro-2,3-dimethyltridecane
CID 87222996
2-(2-chloropropan-2-yl)tridecylbenzene
CID 175479853
6-tert-butylundecane
CID 90714582
3-hexyl-2-methylundecan-2-amine
CID 89005835
(3-dodecyl-2-methylpentadecan-2-yl)azanium bromide
CID 3018030

Frequently Asked Questions

What is the IUPAC name of 9-(2-chloropropan-2-yl)heptadecane?
The IUPAC name of 9-(2-chloropropan-2-yl)heptadecane (CID 151028033) is 9-(2-chloropropan-2-yl)heptadecane.
What is the SMILES notation for 9-(2-chloropropan-2-yl)heptadecane?
The canonical SMILES for 9-(2-chloropropan-2-yl)heptadecane is CCCCCCCCC(CCCCCCCC)C(C)(C)Cl.
What is the InChIKey of 9-(2-chloropropan-2-yl)heptadecane?
The InChIKey is LZLOFHCOKLPBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41Cl/c1-5-7-9-11-13-15-17-19(20(3,4)21)18-16-14-12-10-8-6-2/h19H,5-18H2,1-4H3.
What are the key properties of 9-(2-chloropropan-2-yl)heptadecane?
9-(2-chloropropan-2-yl)heptadecane has a molecular weight of 317.00 g/mol, XLogP of 8.12, 15 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)heptadecane is sourced from PubChem (CID 151028033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).