hept-2-ene;propyl hydrogen carbonate

C11H22O3 — CID 158833730

IUPAChept-2-ene;propyl hydrogen carbonate
SMILESCC=CCCCC.CCCOC(=O)O
InChIInChI=1S/C7H14.C4H8O3/c1-3-5-7-6-4-2;1-2-3-7-4(5)6/h3,5H,4,6-7H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyIXJDQPSFZAOOOA-UHFFFAOYSA-N
MW202.29 g/mol
LogP3.84
Rot. Bonds5

About hept-2-ene;propyl hydrogen carbonate

hept-2-ene;propyl hydrogen carbonate (PubChem CID 158833730) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is hept-2-ene;propyl hydrogen carbonate.

Molecular Properties

Compound Namehept-2-ene;propyl hydrogen carbonate
PubChem CID158833730
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Namehept-2-ene;propyl hydrogen carbonate
SMILESCC=CCCCC.CCCOC(=O)O
InChIInChI=1S/C7H14.C4H8O3/c1-3-5-7-6-4-2;1-2-3-7-4(5)6/h3,5H,4,6-7H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyIXJDQPSFZAOOOA-UHFFFAOYSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hept-2-ene;propyl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pent-3-enyl hydrogen carbonate
CID 54464820
hept-2-ene;2-methylbutyl hydrogen carbonate
CID 162160683
hept-2-ene;methanol
CID 135236025
butyl hydrogen carbonate
CID 157271096
butyl (E)-hex-4-enoate
CID 88959438
butyl (E)-pentadec-13-enoate
CID 88959332
butyl (E)-dodec-10-enoate
CID 88959354
hexyl (E)-hept-5-enoate
CID 139695885
formic acid;oct-2-ene
CID 159391664
(E)-hept-5-enamide
CID 18415105
[(E)-hept-5-enyl] heptacosanoate
CID 102118801
(2E,7E)-dodeca-2,7-diene
CID 173295735

Frequently Asked Questions

What is the IUPAC name of hept-2-ene;propyl hydrogen carbonate?
The IUPAC name of hept-2-ene;propyl hydrogen carbonate (CID 158833730) is hept-2-ene;propyl hydrogen carbonate.
What is the SMILES notation for hept-2-ene;propyl hydrogen carbonate?
The canonical SMILES for hept-2-ene;propyl hydrogen carbonate is CC=CCCCC.CCCOC(=O)O.
What is the InChIKey of hept-2-ene;propyl hydrogen carbonate?
The InChIKey is IXJDQPSFZAOOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C4H8O3/c1-3-5-7-6-4-2;1-2-3-7-4(5)6/h3,5H,4,6-7H2,1-2H3;2-3H2,1H3,(H,5,6).
What are the key properties of hept-2-ene;propyl hydrogen carbonate?
hept-2-ene;propyl hydrogen carbonate has a molecular weight of 202.29 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-2-ene;propyl hydrogen carbonate is sourced from PubChem (CID 158833730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).