(E)-9-acetyltetradec-9-enoic acid

C16H28O3 — CID 87201562

IUPAC(E)-9-acetyltetradec-9-enoic acid
SMILESCCCC/C=C(\CCCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C16H28O3/c1-3-4-8-11-15(14(2)17)12-9-6-5-7-10-13-16(18)19/h11H,3-10,12-13H2,1-2H3,(H,18,19)/b15-11+
InChIKeyHOZNNPWYELFRDC-RVDMUPIBSA-N
MW268.40 g/mol
LogP4.51
Rot. Bonds12

About (E)-9-acetyltetradec-9-enoic acid

(E)-9-acetyltetradec-9-enoic acid (PubChem CID 87201562) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (E)-9-acetyltetradec-9-enoic acid.

Molecular Properties

Compound Name(E)-9-acetyltetradec-9-enoic acid
PubChem CID87201562
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(E)-9-acetyltetradec-9-enoic acid
SMILESCCCC/C=C(\CCCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C16H28O3/c1-3-4-8-11-15(14(2)17)12-9-6-5-7-10-13-16(18)19/h11H,3-10,12-13H2,1-2H3,(H,18,19)/b15-11+
InChIKeyHOZNNPWYELFRDC-RVDMUPIBSA-N
XLogP4.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

9-acetyloctadec-9-enoic acid
CID 123865371
butane-2,3-dione;octadecanoic acid
CID 19980044
(E)-tetradec-9-enoic acid
CID 5312402
(E)-hexadec-11-enoic acid
CID 5312413
(E)-tricos-18-enoic acid
CID 20847589
(E)-nonadec-14-enoic acid
CID 101410255
formic acid;icosanoic acid
CID 161473849
hexadecanoic acid;propan-2-one
CID 87722461
acetic acid;decanoic acid
CID 159015360
decanoic acid;propan-2-one
CID 158596023
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504

Frequently Asked Questions

What is the IUPAC name of (E)-9-acetyltetradec-9-enoic acid?
The IUPAC name of (E)-9-acetyltetradec-9-enoic acid (CID 87201562) is (E)-9-acetyltetradec-9-enoic acid.
What is the SMILES notation for (E)-9-acetyltetradec-9-enoic acid?
The canonical SMILES for (E)-9-acetyltetradec-9-enoic acid is CCCC/C=C(\CCCCCCCC(=O)O)C(C)=O.
What is the InChIKey of (E)-9-acetyltetradec-9-enoic acid?
The InChIKey is HOZNNPWYELFRDC-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H28O3/c1-3-4-8-11-15(14(2)17)12-9-6-5-7-10-13-16(18)19/h11H,3-10,12-13H2,1-2H3,(H,18,19)/b15-11+.
What are the key properties of (E)-9-acetyltetradec-9-enoic acid?
(E)-9-acetyltetradec-9-enoic acid has a molecular weight of 268.40 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-acetyltetradec-9-enoic acid is sourced from PubChem (CID 87201562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).