(4-hexyl-2-methyldecan-3-yl) N-(2,4-dimethylpentan-2-yl)-N-(2-methylpropyl)carbamate

C29H59NO2 — CID 129191677

IUPAC(4-hexyl-2-methyldecan-3-yl) N-(2,4-dimethylpentan-2-yl)-N-(2-methylpropyl)carbamate
SMILESCCCCCCC(CCCCCC)C(OC(=O)N(CC(C)C)C(C)(C)CC(C)C)C(C)C
InChIInChI=1S/C29H59NO2/c1-11-13-15-17-19-26(20-18-16-14-12-2)27(25(7)8)32-28(31)30(22-24(5)6)29(9,10)21-23(3)4/h23-27H,11-22H2,1-10H3
InChIKeyLPVDNOIOJXNVHX-UHFFFAOYSA-N
MW453.80 g/mol
LogP9.49
Rot. Bonds18

About (4-hexyl-2-methyldecan-3-yl) N-(2,4-dimethylpentan-2-yl)-N-(2-methylpropyl)carbamate

(4-hexyl-2-methyldecan-3-yl) N-(2,4-dimethylpentan-2-yl)-N-(2-methylpropyl)carbamate (PubChem CID 129191677) has the molecular formula C29H59NO2 and a molecular weight of 453.80 g/mol. Its IUPAC name is (4-hexyl-2-methyldecan-3-yl) N-(2,4-dimethylpentan-2-yl)-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Name(4-hexyl-2-methyldecan-3-yl) N-(2,4-dimethylpentan-2-yl)-N-(2-methylpropyl)carbamate
PubChem CID129191677
Molecular FormulaC29H59NO2
Molecular Weight453.80 g/mol
Exact Mass453.45
IUPAC Name(4-hexyl-2-methyldecan-3-yl) N-(2,4-dimethylpentan-2-yl)-N-(2-methylpropyl)carbamate
SMILESCCCCCCC(CCCCCC)C(OC(=O)N(CC(C)C)C(C)(C)CC(C)C)C(C)C
InChIInChI=1S/C29H59NO2/c1-11-13-15-17-19-26(20-18-16-14-12-2)27(25(7)8)32-28(31)30(22-24(5)6)29(9,10)21-23(3)4/h23-27H,11-22H2,1-10H3
InChIKeyLPVDNOIOJXNVHX-UHFFFAOYSA-N
XLogP9.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.80
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-ethyl-2-methylnonan-3-yl) N-ethyl-N-methylcarbamate
CID 155445153
2-methylnonadecane;propan-2-one
CID 141405407
propan-2-yl 2-pentyloctanoate
CID 130235852
(4-ethyl-2-methylheptan-3-yl) N,N-dimethylcarbamate
CID 137457799
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
7-methyloctyl 2-heptyl-9-methyldecanoate
CID 140636835
2-methyl-10,11-bis(8-methylnonyl)docosane
CID 173154476
2-octyldecanamide
CID 19104479
2-dodecylnonadecanamide
CID 175503182
2-hexyloctanamide
CID 87302701
2-butyl-18-methylnonadecanoic acid
CID 22376972
2-(2,2-dimethylpropyl)undecanoic acid
CID 20558318

Frequently Asked Questions

What is the IUPAC name of (4-hexyl-2-methyldecan-3-yl) N-(2,4-dimethylpentan-2-yl)-N-(2-methylpropyl)carbamate?
The IUPAC name of (4-hexyl-2-methyldecan-3-yl) N-(2,4-dimethylpentan-2-yl)-N-(2-methylpropyl)carbamate (CID 129191677) is (4-hexyl-2-methyldecan-3-yl) N-(2,4-dimethylpentan-2-yl)-N-(2-methylpropyl)carbamate.
What is the SMILES notation for (4-hexyl-2-methyldecan-3-yl) N-(2,4-dimethylpentan-2-yl)-N-(2-methylpropyl)carbamate?
The canonical SMILES for (4-hexyl-2-methyldecan-3-yl) N-(2,4-dimethylpentan-2-yl)-N-(2-methylpropyl)carbamate is CCCCCCC(CCCCCC)C(OC(=O)N(CC(C)C)C(C)(C)CC(C)C)C(C)C.
What is the InChIKey of (4-hexyl-2-methyldecan-3-yl) N-(2,4-dimethylpentan-2-yl)-N-(2-methylpropyl)carbamate?
The InChIKey is LPVDNOIOJXNVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59NO2/c1-11-13-15-17-19-26(20-18-16-14-12-2)27(25(7)8)32-28(31)30(22-24(5)6)29(9,10)21-23(3)4/h23-27H,11-22H2,1-10H3.
What are the key properties of (4-hexyl-2-methyldecan-3-yl) N-(2,4-dimethylpentan-2-yl)-N-(2-methylpropyl)carbamate?
(4-hexyl-2-methyldecan-3-yl) N-(2,4-dimethylpentan-2-yl)-N-(2-methylpropyl)carbamate has a molecular weight of 453.80 g/mol, XLogP of 9.49, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexyl-2-methyldecan-3-yl) N-(2,4-dimethylpentan-2-yl)-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 129191677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).