N-(4,4-dimethyl-2-oxononan-3-yl)formamide;N-(4-methyl-2-oxonon-3-en-3-yl)formamide

C23H42N2O4 — CID 159651494

IUPACN-(4,4-dimethyl-2-oxononan-3-yl)formamide;N-(4-methyl-2-oxonon-3-en-3-yl)formamide
SMILESCCCCCC(C)(C)C(NC=O)C(C)=O.CCCCCC(C)=C(NC=O)C(C)=O
InChIInChI=1S/C12H23NO2.C11H19NO2/c1-5-6-7-8-12(3,4)11(10(2)15)13-9-14;1-4-5-6-7-9(2)11(10(3)14)12-8-13/h9,11H,5-8H2,1-4H3,(H,13,14);8H,4-7H2,1-3H3,(H,12,13)
InChIKeyMRPXTTHOXYCBCX-UHFFFAOYSA-N
MW410.60 g/mol
LogP4.47
Rot. Bonds15

About N-(4,4-dimethyl-2-oxononan-3-yl)formamide;N-(4-methyl-2-oxonon-3-en-3-yl)formamide

N-(4,4-dimethyl-2-oxononan-3-yl)formamide;N-(4-methyl-2-oxonon-3-en-3-yl)formamide (PubChem CID 159651494) has the molecular formula C23H42N2O4 and a molecular weight of 410.60 g/mol. Its IUPAC name is N-(4,4-dimethyl-2-oxononan-3-yl)formamide;N-(4-methyl-2-oxonon-3-en-3-yl)formamide.

Molecular Properties

Compound NameN-(4,4-dimethyl-2-oxononan-3-yl)formamide;N-(4-methyl-2-oxonon-3-en-3-yl)formamide
PubChem CID159651494
Molecular FormulaC23H42N2O4
Molecular Weight410.60 g/mol
Exact Mass410.31
IUPAC NameN-(4,4-dimethyl-2-oxononan-3-yl)formamide;N-(4-methyl-2-oxonon-3-en-3-yl)formamide
SMILESCCCCCC(C)(C)C(NC=O)C(C)=O.CCCCCC(C)=C(NC=O)C(C)=O
InChIInChI=1S/C12H23NO2.C11H19NO2/c1-5-6-7-8-12(3,4)11(10(2)15)13-9-14;1-4-5-6-7-9(2)11(10(3)14)12-8-13/h9,11H,5-8H2,1-4H3,(H,13,14);8H,4-7H2,1-3H3,(H,12,13)
InChIKeyMRPXTTHOXYCBCX-UHFFFAOYSA-N
XLogP4.47
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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dimethyl 2-(2-methyloctan-2-yl)propanedioate
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CID 139961894
3,3-dimethyldecan-2-ol
CID 87975868
3,3-dimethylnonan-2-ol
CID 19931299
N-iodooctanamide
CID 19040107
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CID 175181589

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethyl-2-oxononan-3-yl)formamide;N-(4-methyl-2-oxonon-3-en-3-yl)formamide?
The IUPAC name of N-(4,4-dimethyl-2-oxononan-3-yl)formamide;N-(4-methyl-2-oxonon-3-en-3-yl)formamide (CID 159651494) is N-(4,4-dimethyl-2-oxononan-3-yl)formamide;N-(4-methyl-2-oxonon-3-en-3-yl)formamide.
What is the SMILES notation for N-(4,4-dimethyl-2-oxononan-3-yl)formamide;N-(4-methyl-2-oxonon-3-en-3-yl)formamide?
The canonical SMILES for N-(4,4-dimethyl-2-oxononan-3-yl)formamide;N-(4-methyl-2-oxonon-3-en-3-yl)formamide is CCCCCC(C)(C)C(NC=O)C(C)=O.CCCCCC(C)=C(NC=O)C(C)=O.
What is the InChIKey of N-(4,4-dimethyl-2-oxononan-3-yl)formamide;N-(4-methyl-2-oxonon-3-en-3-yl)formamide?
The InChIKey is MRPXTTHOXYCBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2.C11H19NO2/c1-5-6-7-8-12(3,4)11(10(2)15)13-9-14;1-4-5-6-7-9(2)11(10(3)14)12-8-13/h9,11H,5-8H2,1-4H3,(H,13,14);8H,4-7H2,1-3H3,(H,12,13).
What are the key properties of N-(4,4-dimethyl-2-oxononan-3-yl)formamide;N-(4-methyl-2-oxonon-3-en-3-yl)formamide?
N-(4,4-dimethyl-2-oxononan-3-yl)formamide;N-(4-methyl-2-oxonon-3-en-3-yl)formamide has a molecular weight of 410.60 g/mol, XLogP of 4.47, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethyl-2-oxononan-3-yl)formamide;N-(4-methyl-2-oxonon-3-en-3-yl)formamide is sourced from PubChem (CID 159651494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).