hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate

C34H46O3 — CID 21439154

IUPAChexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)c1ccc2c(=O)c3ccccc3ccc2c1
InChIInChI=1S/C34H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-37-34(36)27(2)29-23-24-32-30(26-29)22-21-28-19-16-17-20-31(28)33(32)35/h16-17,19-24,26-27H,3-15,18,25H2,1-2H3
InChIKeyJYGREOAIZWAEBG-UHFFFAOYSA-N
MW502.74 g/mol
LogP9.48
Rot. Bonds17

About hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate

hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate (PubChem CID 21439154) has the molecular formula C34H46O3 and a molecular weight of 502.74 g/mol. Its IUPAC name is hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate.

Molecular Properties

Compound Namehexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate
PubChem CID21439154
Molecular FormulaC34H46O3
Molecular Weight502.74 g/mol
Exact Mass502.34
IUPAC Namehexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)c1ccc2c(=O)c3ccccc3ccc2c1
InChIInChI=1S/C34H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-37-34(36)27(2)29-23-24-32-30(26-29)22-21-28-19-16-17-20-31(28)33(32)35/h16-17,19-24,26-27H,3-15,18,25H2,1-2H3
InChIKeyJYGREOAIZWAEBG-UHFFFAOYSA-N
XLogP9.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate with MolForge

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Related Compounds

octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate
CID 21412581
pentyl (2S)-2-phenylpropanoate
CID 70845237
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
[6-[(2S)-1-butoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-dodecoxybenzoate
CID 177477482
[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177486550
[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177438413
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327758

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate?
The IUPAC name of hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate (CID 21439154) is hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate.
What is the SMILES notation for hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate?
The canonical SMILES for hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate is CCCCCCCCCCCCCCCCOC(=O)C(C)c1ccc2c(=O)c3ccccc3ccc2c1.
What is the InChIKey of hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate?
The InChIKey is JYGREOAIZWAEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-37-34(36)27(2)29-23-24-32-30(26-29)22-21-28-19-16-17-20-31(28)33(32)35/h16-17,19-24,26-27H,3-15,18,25H2,1-2H3.
What are the key properties of hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate?
hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate has a molecular weight of 502.74 g/mol, XLogP of 9.48, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate is sourced from PubChem (CID 21439154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).