ethoxycarbonyl 5-phenylpentanoate

C14H18O4 — CID 174404488

IUPACethoxycarbonyl 5-phenylpentanoate
SMILESCCOC(=O)OC(=O)CCCCc1ccccc1
InChIInChI=1S/C14H18O4/c1-2-17-14(16)18-13(15)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyRNZIABNFLCOGSP-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.10
Rot. Bonds6

About ethoxycarbonyl 5-phenylpentanoate

ethoxycarbonyl 5-phenylpentanoate (PubChem CID 174404488) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethoxycarbonyl 5-phenylpentanoate.

Molecular Properties

Compound Nameethoxycarbonyl 5-phenylpentanoate
PubChem CID174404488
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethoxycarbonyl 5-phenylpentanoate
SMILESCCOC(=O)OC(=O)CCCCc1ccccc1
InChIInChI=1S/C14H18O4/c1-2-17-14(16)18-13(15)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyRNZIABNFLCOGSP-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetyl 5-phenylpentanoate
CID 173141097
ethyl 6-phenylhexyl carbonate
CID 67250774
bis(ethoxycarbonyl) octanedioate
CID 175404466
ethyl 5-(4-phenoxyphenyl)pentanoate
CID 10494313
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
bis(3-phenylpropyl) hexanedioate
CID 59854363
5-(4-methylphenyl)pentanoyl 5-(4-methylphenyl)pentanoate
CID 91119269
bis(3-phenylpropyl) decanedioate
CID 91710064
phenyl 5-phenylpentanoate
CID 10944973
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 5-phenylpentanoate?
The IUPAC name of ethoxycarbonyl 5-phenylpentanoate (CID 174404488) is ethoxycarbonyl 5-phenylpentanoate.
What is the SMILES notation for ethoxycarbonyl 5-phenylpentanoate?
The canonical SMILES for ethoxycarbonyl 5-phenylpentanoate is CCOC(=O)OC(=O)CCCCc1ccccc1.
What is the InChIKey of ethoxycarbonyl 5-phenylpentanoate?
The InChIKey is RNZIABNFLCOGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-2-17-14(16)18-13(15)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3.
What are the key properties of ethoxycarbonyl 5-phenylpentanoate?
ethoxycarbonyl 5-phenylpentanoate has a molecular weight of 250.29 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 5-phenylpentanoate is sourced from PubChem (CID 174404488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).