bis(hept-1-en-3-yl)carbamic acid

C15H27NO2 — CID 22078506

IUPACbis(hept-1-en-3-yl)carbamic acid
SMILESC=CC(CCCC)N(C(=O)O)C(C=C)CCCC
InChIInChI=1S/C15H27NO2/c1-5-9-11-13(7-3)16(15(17)18)14(8-4)12-10-6-2/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,17,18)
InChIKeyCYCRLWAGTQPXBS-UHFFFAOYSA-N
MW253.39 g/mol
LogP4.46
Rot. Bonds10

About bis(hept-1-en-3-yl)carbamic acid

bis(hept-1-en-3-yl)carbamic acid (PubChem CID 22078506) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is bis(hept-1-en-3-yl)carbamic acid.

Molecular Properties

Compound Namebis(hept-1-en-3-yl)carbamic acid
PubChem CID22078506
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Namebis(hept-1-en-3-yl)carbamic acid
SMILESC=CC(CCCC)N(C(=O)O)C(C=C)CCCC
InChIInChI=1S/C15H27NO2/c1-5-9-11-13(7-3)16(15(17)18)14(8-4)12-10-6-2/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,17,18)
InChIKeyCYCRLWAGTQPXBS-UHFFFAOYSA-N
XLogP4.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 bis(hept-1-en-3-yl)carbamic acid?
The IUPAC name of bis(hept-1-en-3-yl)carbamic acid (CID 22078506) is bis(hept-1-en-3-yl)carbamic acid.
What is the SMILES notation for bis(hept-1-en-3-yl)carbamic acid?
The canonical SMILES for bis(hept-1-en-3-yl)carbamic acid is C=CC(CCCC)N(C(=O)O)C(C=C)CCCC.
What is the InChIKey of bis(hept-1-en-3-yl)carbamic acid?
The InChIKey is CYCRLWAGTQPXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-5-9-11-13(7-3)16(15(17)18)14(8-4)12-10-6-2/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,17,18).
What are the key properties of bis(hept-1-en-3-yl)carbamic acid?
bis(hept-1-en-3-yl)carbamic acid has a molecular weight of 253.39 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hept-1-en-3-yl)carbamic acid is sourced from PubChem (CID 22078506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).