hept-6-en-2-yl phenyl carbonate

C14H18O3 — CID 139630372

IUPAChept-6-en-2-yl phenyl carbonate
SMILESC=CCCCC(C)OC(=O)Oc1ccccc1
InChIInChI=1S/C14H18O3/c1-3-4-6-9-12(2)16-14(15)17-13-10-7-5-8-11-13/h3,5,7-8,10-12H,1,4,6,9H2,2H3
InChIKeyHTFNUZZRASWUOO-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.95
Rot. Bonds6

About hept-6-en-2-yl phenyl carbonate

hept-6-en-2-yl phenyl carbonate (PubChem CID 139630372) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is hept-6-en-2-yl phenyl carbonate.

Molecular Properties

Compound Namehept-6-en-2-yl phenyl carbonate
PubChem CID139630372
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namehept-6-en-2-yl phenyl carbonate
SMILESC=CCCCC(C)OC(=O)Oc1ccccc1
InChIInChI=1S/C14H18O3/c1-3-4-6-9-12(2)16-14(15)17-13-10-7-5-8-11-13/h3,5,7-8,10-12H,1,4,6,9H2,2H3
InChIKeyHTFNUZZRASWUOO-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hept-6-en-2-yl phenyl 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

[(2S)-hept-6-en-2-yl] 2-diphenoxyphosphorylacetate
CID 102260491
dec-9-enyl phenyl carbonate
CID 90888843
phenyl 1-(4-phenylphenyl)propan-2-yl carbonate
CID 10892928
buta-1,3-diene;diphenyl carbonate
CID 87173366
oct-3-en-2-yl phenyl carbonate
CID 150709874
oct-7-en-2-yl 2-hydroxyacetate
CID 87314552
3-oxo-3-undec-10-en-2-yloxypropanoic acid
CID 54309534
2-hept-6-en-2-yloxybenzamide
CID 126716745
[(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate
CID 11364022
[3-methyl-1-(3-methyl-2-phenoxycarbonyloxybut-3-enoxy)but-3-en-2-yl] phenyl carbonate
CID 67793821
phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate
CID 141341856
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
CID 102123082

Frequently Asked Questions

What is the IUPAC name of hept-6-en-2-yl phenyl carbonate?
The IUPAC name of hept-6-en-2-yl phenyl carbonate (CID 139630372) is hept-6-en-2-yl phenyl carbonate.
What is the SMILES notation for hept-6-en-2-yl phenyl carbonate?
The canonical SMILES for hept-6-en-2-yl phenyl carbonate is C=CCCCC(C)OC(=O)Oc1ccccc1.
What is the InChIKey of hept-6-en-2-yl phenyl carbonate?
The InChIKey is HTFNUZZRASWUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-4-6-9-12(2)16-14(15)17-13-10-7-5-8-11-13/h3,5,7-8,10-12H,1,4,6,9H2,2H3.
What are the key properties of hept-6-en-2-yl phenyl carbonate?
hept-6-en-2-yl phenyl carbonate has a molecular weight of 234.30 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-en-2-yl phenyl carbonate is sourced from PubChem (CID 139630372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).