12-tert-butyl-2,6,8,11-tetrachloro-3,7-diethyl-5,9-di(propan-2-yl)pentadecane

C29H56Cl4 — CID 175132545

IUPAC12-tert-butyl-2,6,8,11-tetrachloro-3,7-diethyl-5,9-di(propan-2-yl)pentadecane
SMILESCCCC(C(Cl)CC(C(C)C)C(Cl)C(CC)C(Cl)C(CC(CC)C(C)Cl)C(C)C)C(C)(C)C
InChIInChI=1S/C29H56Cl4/c1-12-15-25(29(9,10)11)26(31)17-24(19(6)7)28(33)22(14-3)27(32)23(18(4)5)16-21(13-2)20(8)30/h18-28H,12-17H2,1-11H3
InChIKeyOZBHTFVCKCPBNF-UHFFFAOYSA-N
MW546.58 g/mol
LogP11.28
Rot. Bonds16

About 12-tert-butyl-2,6,8,11-tetrachloro-3,7-diethyl-5,9-di(propan-2-yl)pentadecane

12-tert-butyl-2,6,8,11-tetrachloro-3,7-diethyl-5,9-di(propan-2-yl)pentadecane (PubChem CID 175132545) has the molecular formula C29H56Cl4 and a molecular weight of 546.58 g/mol. Its IUPAC name is 12-tert-butyl-2,6,8,11-tetrachloro-3,7-diethyl-5,9-di(propan-2-yl)pentadecane.

Molecular Properties

Compound Name12-tert-butyl-2,6,8,11-tetrachloro-3,7-diethyl-5,9-di(propan-2-yl)pentadecane
PubChem CID175132545
Molecular FormulaC29H56Cl4
Molecular Weight546.58 g/mol
Exact Mass544.31
IUPAC Name12-tert-butyl-2,6,8,11-tetrachloro-3,7-diethyl-5,9-di(propan-2-yl)pentadecane
SMILESCCCC(C(Cl)CC(C(C)C)C(Cl)C(CC)C(Cl)C(CC(CC)C(C)Cl)C(C)C)C(C)(C)C
InChIInChI=1S/C29H56Cl4/c1-12-15-25(29(9,10)11)26(31)17-24(19(6)7)28(33)22(14-3)27(32)23(18(4)5)16-21(13-2)20(8)30/h18-28H,12-17H2,1-11H3
InChIKeyOZBHTFVCKCPBNF-UHFFFAOYSA-N
XLogP11.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-2,2,4-trimethylheptane
CID 22354769
4-ethyl-5,7-dimethyl-8-propan-2-ylundecane
CID 91173355
7-tert-butyl-4,5-dimethyl-8-propylundecane
CID 123567067
3-(1-chloroethyl)-2,2-dimethyltetradecane
CID 57214058
4,5,6,7-tetraethyldecane
CID 101052128
(3R)-3-ethyl-2-methylhexane
CID 59954424
3-ethyl-2,4-dimethylpentane;methane;2-methylpentane
CID 158735959
6-ethyl-2,2,3-trimethyl-5-pentan-3-yloctane
CID 158668503
N-tert-butyl-2-ethyl-3-methylhexan-1-amine
CID 107897145
3,4,5-triethyloctane
CID 57492611
3-ethyl-2-methyl-7-propan-2-yldecane
CID 58999360
3,4-diethylheptane-2-thiol
CID 174326540

Frequently Asked Questions

What is the IUPAC name of 12-tert-butyl-2,6,8,11-tetrachloro-3,7-diethyl-5,9-di(propan-2-yl)pentadecane?
The IUPAC name of 12-tert-butyl-2,6,8,11-tetrachloro-3,7-diethyl-5,9-di(propan-2-yl)pentadecane (CID 175132545) is 12-tert-butyl-2,6,8,11-tetrachloro-3,7-diethyl-5,9-di(propan-2-yl)pentadecane.
What is the SMILES notation for 12-tert-butyl-2,6,8,11-tetrachloro-3,7-diethyl-5,9-di(propan-2-yl)pentadecane?
The canonical SMILES for 12-tert-butyl-2,6,8,11-tetrachloro-3,7-diethyl-5,9-di(propan-2-yl)pentadecane is CCCC(C(Cl)CC(C(C)C)C(Cl)C(CC)C(Cl)C(CC(CC)C(C)Cl)C(C)C)C(C)(C)C.
What is the InChIKey of 12-tert-butyl-2,6,8,11-tetrachloro-3,7-diethyl-5,9-di(propan-2-yl)pentadecane?
The InChIKey is OZBHTFVCKCPBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56Cl4/c1-12-15-25(29(9,10)11)26(31)17-24(19(6)7)28(33)22(14-3)27(32)23(18(4)5)16-21(13-2)20(8)30/h18-28H,12-17H2,1-11H3.
What are the key properties of 12-tert-butyl-2,6,8,11-tetrachloro-3,7-diethyl-5,9-di(propan-2-yl)pentadecane?
12-tert-butyl-2,6,8,11-tetrachloro-3,7-diethyl-5,9-di(propan-2-yl)pentadecane has a molecular weight of 546.58 g/mol, XLogP of 11.28, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-tert-butyl-2,6,8,11-tetrachloro-3,7-diethyl-5,9-di(propan-2-yl)pentadecane is sourced from PubChem (CID 175132545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).