3-tetradecoxycarbonylpentadec-4-enoate

C30H55O4- — CID 71328748

IUPAC3-tetradecoxycarbonylpentadec-4-enoate
SMILESCCCCCCCCCCC=CC(CC(=O)[O-])C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C30H56O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-34-30(33)28(27-29(31)32)25-23-21-19-17-14-12-10-8-6-4-2/h23,25,28H,3-22,24,26-27H2,1-2H3,(H,31,32)/p-1
InChIKeyHNAGYWNECFSDRR-UHFFFAOYSA-M
MW479.77 g/mol
LogP8.07
Rot. Bonds26

About 3-tetradecoxycarbonylpentadec-4-enoate

3-tetradecoxycarbonylpentadec-4-enoate (PubChem CID 71328748) has the molecular formula C30H55O4- and a molecular weight of 479.77 g/mol. Its IUPAC name is 3-tetradecoxycarbonylpentadec-4-enoate.

Molecular Properties

Compound Name3-tetradecoxycarbonylpentadec-4-enoate
PubChem CID71328748
Molecular FormulaC30H55O4-
Molecular Weight479.77 g/mol
Exact Mass479.41
IUPAC Name3-tetradecoxycarbonylpentadec-4-enoate
SMILESCCCCCCCCCCC=CC(CC(=O)[O-])C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C30H56O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-34-30(33)28(27-29(31)32)25-23-21-19-17-14-12-10-8-6-4-2/h23,25,28H,3-22,24,26-27H2,1-2H3,(H,31,32)/p-1
InChIKeyHNAGYWNECFSDRR-UHFFFAOYSA-M
XLogP8.07
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.77
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hexadecoxycarbonylpentadec-4-enoic acid
CID 165047726
3-hexadecoxycarbonylhenicos-4-enoic acid
CID 57356208
3-octadecoxycarbonylundec-4-enoic acid
CID 173292153
3-but-1-enoxycarbonylpentadec-4-enoate
CID 71335603
dipotassium;2-[(E)-oct-1-enyl]butanedioate
CID 21116975
dipotassium;2-[(E)-octadec-1-enyl]butanedioate
CID 23499725
3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid
CID 139940819
dimethyl 2-oct-1-enylbutanedioate
CID 57260825
3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid
CID 53436741
butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)
CID 174385274
3-methoxycarbonyltridec-4-enoic acid
CID 166068846
(3S)-3-amino-4-hexoxy-4-oxobutanoate
CID 71371334

Frequently Asked Questions

What is the IUPAC name of 3-tetradecoxycarbonylpentadec-4-enoate?
The IUPAC name of 3-tetradecoxycarbonylpentadec-4-enoate (CID 71328748) is 3-tetradecoxycarbonylpentadec-4-enoate.
What is the SMILES notation for 3-tetradecoxycarbonylpentadec-4-enoate?
The canonical SMILES for 3-tetradecoxycarbonylpentadec-4-enoate is CCCCCCCCCCC=CC(CC(=O)[O-])C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of 3-tetradecoxycarbonylpentadec-4-enoate?
The InChIKey is HNAGYWNECFSDRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H56O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-34-30(33)28(27-29(31)32)25-23-21-19-17-14-12-10-8-6-4-2/h23,25,28H,3-22,24,26-27H2,1-2H3,(H,31,32)/p-1.
What are the key properties of 3-tetradecoxycarbonylpentadec-4-enoate?
3-tetradecoxycarbonylpentadec-4-enoate has a molecular weight of 479.77 g/mol, XLogP of 8.07, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetradecoxycarbonylpentadec-4-enoate is sourced from PubChem (CID 71328748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).