N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide;4-(3-methylbutyl)cyclohexene;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate

C38H69NO5 — CID 91330316

IUPACN-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide;4-(3-methylbutyl)cyclohexene;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)C1CCCC(C(=O)NCCO)C1.CC(C)C1CCCC(C(=O)OC2CCCCO2)C1.CC(C)CCC1CC=CCC1
InChIInChI=1S/C15H26O3.C12H23NO2.C11H20/c1-11(2)12-6-5-7-13(10-12)15(16)18-14-8-3-4-9-17-14;1-9(2)10-4-3-5-11(8-10)12(15)13-6-7-14;1-10(2)8-9-11-6-4-3-5-7-11/h11-14H,3-10H2,1-2H3;9-11,14H,3-8H2,1-2H3,(H,13,15);3-4,10-11H,5-9H2,1-2H3
InChIKeyVDHYFTCVCFXIRJ-UHFFFAOYSA-N
MW619.97 g/mol
LogP8.85
Rot. Bonds10

About N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide;4-(3-methylbutyl)cyclohexene;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate

N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide;4-(3-methylbutyl)cyclohexene;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 91330316) has the molecular formula C38H69NO5 and a molecular weight of 619.97 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide;4-(3-methylbutyl)cyclohexene;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide;4-(3-methylbutyl)cyclohexene;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate
PubChem CID91330316
Molecular FormulaC38H69NO5
Molecular Weight619.97 g/mol
Exact Mass619.52
IUPAC NameN-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide;4-(3-methylbutyl)cyclohexene;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)C1CCCC(C(=O)NCCO)C1.CC(C)C1CCCC(C(=O)OC2CCCCO2)C1.CC(C)CCC1CC=CCC1
InChIInChI=1S/C15H26O3.C12H23NO2.C11H20/c1-11(2)12-6-5-7-13(10-12)15(16)18-14-8-3-4-9-17-14;1-9(2)10-4-3-5-11(8-10)12(15)13-6-7-14;1-10(2)8-9-11-6-4-3-5-7-11/h11-14H,3-10H2,1-2H3;9-11,14H,3-8H2,1-2H3,(H,13,15);3-4,10-11H,5-9H2,1-2H3
InChIKeyVDHYFTCVCFXIRJ-UHFFFAOYSA-N
XLogP8.85
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.97
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide;4-(3-methylbutyl)cyclohexene;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide;4-(3-methylbutyl)cyclohexene;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate (CID 91330316) is N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide;4-(3-methylbutyl)cyclohexene;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide;4-(3-methylbutyl)cyclohexene;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide;4-(3-methylbutyl)cyclohexene;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate is CC(C)C1CCCC(C(=O)NCCO)C1.CC(C)C1CCCC(C(=O)OC2CCCCO2)C1.CC(C)CCC1CC=CCC1.
What is the InChIKey of N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide;4-(3-methylbutyl)cyclohexene;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is VDHYFTCVCFXIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3.C12H23NO2.C11H20/c1-11(2)12-6-5-7-13(10-12)15(16)18-14-8-3-4-9-17-14;1-9(2)10-4-3-5-11(8-10)12(15)13-6-7-14;1-10(2)8-9-11-6-4-3-5-7-11/h11-14H,3-10H2,1-2H3;9-11,14H,3-8H2,1-2H3,(H,13,15);3-4,10-11H,5-9H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide;4-(3-methylbutyl)cyclohexene;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate?
N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide;4-(3-methylbutyl)cyclohexene;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 619.97 g/mol, XLogP of 8.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide;4-(3-methylbutyl)cyclohexene;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 91330316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).