propan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate

C20H36O5 — CID 155673129

IUPACpropan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate
SMILESC=C(OC(=O)O)C(CCCCCCCCCCCC)C(=O)OC(C)C
InChIInChI=1S/C20H36O5/c1-5-6-7-8-9-10-11-12-13-14-15-18(17(4)25-20(22)23)19(21)24-16(2)3/h16,18H,4-15H2,1-3H3,(H,22,23)
InChIKeyQCTOSKQZAKZHPV-UHFFFAOYSA-N
MW356.50 g/mol
LogP6.07
Rot. Bonds15

About propan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate

propan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate (PubChem CID 155673129) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is propan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate
PubChem CID155673129
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Namepropan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate
SMILESC=C(OC(=O)O)C(CCCCCCCCCCCC)C(=O)OC(C)C
InChIInChI=1S/C20H36O5/c1-5-6-7-8-9-10-11-12-13-14-15-18(17(4)25-20(22)23)19(21)24-16(2)3/h16,18H,4-15H2,1-3H3,(H,22,23)
InChIKeyQCTOSKQZAKZHPV-UHFFFAOYSA-N
XLogP6.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.50
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dipropan-2-yl 2-octylpropanedioate
CID 18370785
propan-2-yl 2-butanoyltetradecanoate
CID 118356607
propan-2-yl 2-pentyloctanoate
CID 130235852
propan-2-yl 2-propan-2-yldecanoate
CID 175067066
2-carbamoylhexadecanoic acid
CID 172818471
2-(1-hydroxyethenyl)tetradecanamide
CID 141206460
2-nonacosylpropanedioic acid
CID 19851286
2-icosylpropanedioic acid
CID 11582738
2-octylpropanedioic acid
CID 12972
heptadecan-2-yl hydrogen carbonate
CID 87300493
bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231
2-aminooxycarbonyltridecanoic acid
CID 118615071

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate?
The IUPAC name of propan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate (CID 155673129) is propan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate.
What is the SMILES notation for propan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate?
The canonical SMILES for propan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate is C=C(OC(=O)O)C(CCCCCCCCCCCC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate?
The InChIKey is QCTOSKQZAKZHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O5/c1-5-6-7-8-9-10-11-12-13-14-15-18(17(4)25-20(22)23)19(21)24-16(2)3/h16,18H,4-15H2,1-3H3,(H,22,23).
What are the key properties of propan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate?
propan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate has a molecular weight of 356.50 g/mol, XLogP of 6.07, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate is sourced from PubChem (CID 155673129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).