carbanide;(4-methoxycarbonyl-3-oxotetradec-1-en-4-yl)azanium

C17H33NO3 — CID 140518358

IUPACcarbanide;(4-methoxycarbonyl-3-oxotetradec-1-en-4-yl)azanium
SMILESC=CC(=O)C([NH3+])(CCCCCCCCCC)C(=O)OC.[CH3-]
InChIInChI=1S/C16H29NO3.CH3/c1-4-6-7-8-9-10-11-12-13-16(17,14(18)5-2)15(19)20-3;/h5H,2,4,6-13,17H2,1,3H3;1H3/q;-1/p+1
InChIKeyPTOPINWZOCQGQN-UHFFFAOYSA-O
MW299.45 g/mol
LogP2.88
Rot. Bonds12

About carbanide;(4-methoxycarbonyl-3-oxotetradec-1-en-4-yl)azanium

carbanide;(4-methoxycarbonyl-3-oxotetradec-1-en-4-yl)azanium (PubChem CID 140518358) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is carbanide;(4-methoxycarbonyl-3-oxotetradec-1-en-4-yl)azanium.

Molecular Properties

Compound Namecarbanide;(4-methoxycarbonyl-3-oxotetradec-1-en-4-yl)azanium
PubChem CID140518358
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Namecarbanide;(4-methoxycarbonyl-3-oxotetradec-1-en-4-yl)azanium
SMILESC=CC(=O)C([NH3+])(CCCCCCCCCC)C(=O)OC.[CH3-]
InChIInChI=1S/C16H29NO3.CH3/c1-4-6-7-8-9-10-11-12-13-16(17,14(18)5-2)15(19)20-3;/h5H,2,4,6-13,17H2,1,3H3;1H3/q;-1/p+1
InChIKeyPTOPINWZOCQGQN-UHFFFAOYSA-O
XLogP2.88
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one
CID 140975482
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
4-amino-4-methylpentadec-1-en-3-one
CID 168863815
1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate
CID 175116511
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
ethene;methyl 2,2-diacetyloctadecanoate
CID 88843379
2,2-bis(methoxycarbonyl)decanoic acid
CID 137333541
methyl 2-methyl-2-sulfanylnonadecanoate
CID 88720330

Frequently Asked Questions

What is the IUPAC name of carbanide;(4-methoxycarbonyl-3-oxotetradec-1-en-4-yl)azanium?
The IUPAC name of carbanide;(4-methoxycarbonyl-3-oxotetradec-1-en-4-yl)azanium (CID 140518358) is carbanide;(4-methoxycarbonyl-3-oxotetradec-1-en-4-yl)azanium.
What is the SMILES notation for carbanide;(4-methoxycarbonyl-3-oxotetradec-1-en-4-yl)azanium?
The canonical SMILES for carbanide;(4-methoxycarbonyl-3-oxotetradec-1-en-4-yl)azanium is C=CC(=O)C([NH3+])(CCCCCCCCCC)C(=O)OC.[CH3-].
What is the InChIKey of carbanide;(4-methoxycarbonyl-3-oxotetradec-1-en-4-yl)azanium?
The InChIKey is PTOPINWZOCQGQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H29NO3.CH3/c1-4-6-7-8-9-10-11-12-13-16(17,14(18)5-2)15(19)20-3;/h5H,2,4,6-13,17H2,1,3H3;1H3/q;-1/p+1.
What are the key properties of carbanide;(4-methoxycarbonyl-3-oxotetradec-1-en-4-yl)azanium?
carbanide;(4-methoxycarbonyl-3-oxotetradec-1-en-4-yl)azanium has a molecular weight of 299.45 g/mol, XLogP of 2.88, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(4-methoxycarbonyl-3-oxotetradec-1-en-4-yl)azanium is sourced from PubChem (CID 140518358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).