heptanal;hexylcarbamic acid

C14H29NO3 — CID 158316661

IUPACheptanal;hexylcarbamic acid
SMILESCCCCCCC=O.CCCCCCNC(=O)O
InChIInChI=1S/C7H15NO2.C7H14O/c1-2-3-4-5-6-8-7(9)10;1-2-3-4-5-6-7-8/h8H,2-6H2,1H3,(H,9,10);7H,2-6H2,1H3
InChIKeyGOILUCGVZDHGKU-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.99
Rot. Bonds10

About heptanal;hexylcarbamic acid

heptanal;hexylcarbamic acid (PubChem CID 158316661) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is heptanal;hexylcarbamic acid.

Molecular Properties

Compound Nameheptanal;hexylcarbamic acid
PubChem CID158316661
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Nameheptanal;hexylcarbamic acid
SMILESCCCCCCC=O.CCCCCCNC(=O)O
InChIInChI=1S/C7H15NO2.C7H14O/c1-2-3-4-5-6-8-7(9)10;1-2-3-4-5-6-7-8/h8H,2-6H2,1H3,(H,9,10);7H,2-6H2,1H3
InChIKeyGOILUCGVZDHGKU-UHFFFAOYSA-N
XLogP3.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of heptanal;hexylcarbamic acid?
The IUPAC name of heptanal;hexylcarbamic acid (CID 158316661) is heptanal;hexylcarbamic acid.
What is the SMILES notation for heptanal;hexylcarbamic acid?
The canonical SMILES for heptanal;hexylcarbamic acid is CCCCCCC=O.CCCCCCNC(=O)O.
What is the InChIKey of heptanal;hexylcarbamic acid?
The InChIKey is GOILUCGVZDHGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.C7H14O/c1-2-3-4-5-6-8-7(9)10;1-2-3-4-5-6-7-8/h8H,2-6H2,1H3,(H,9,10);7H,2-6H2,1H3.
What are the key properties of heptanal;hexylcarbamic acid?
heptanal;hexylcarbamic acid has a molecular weight of 259.39 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptanal;hexylcarbamic acid is sourced from PubChem (CID 158316661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).