(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid;2-hydroxyacetic acid;16-methylheptadecanoic acid;titanium

C38H70O8Ti — CID 90659588

IUPAC(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid;2-hydroxyacetic acid;16-methylheptadecanoic acid;titanium
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CCC1OC1C/C=C/C/C=C/CCCCCCCC(=O)O.O=C(O)CO.[Ti]
InChIInChI=1S/C18H30O3.C18H36O2.C2H4O3.Ti/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20;1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;3-1-2(4)5;/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20);17H,3-16H2,1-2H3,(H,19,20);3H,1H2,(H,4,5);/b6-4+,12-10+;;;
InChIKeyUSGJGMXMALHYTL-IRCSZCRPSA-N
MW702.84 g/mol
LogP10.12
Rot. Bonds29

About (9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid;2-hydroxyacetic acid;16-methylheptadecanoic acid;titanium

(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid;2-hydroxyacetic acid;16-methylheptadecanoic acid;titanium (PubChem CID 90659588) has the molecular formula C38H70O8Ti and a molecular weight of 702.84 g/mol. Its IUPAC name is (9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid;2-hydroxyacetic acid;16-methylheptadecanoic acid;titanium.

Molecular Properties

Compound Name(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid;2-hydroxyacetic acid;16-methylheptadecanoic acid;titanium
PubChem CID90659588
Molecular FormulaC38H70O8Ti
Molecular Weight702.84 g/mol
Exact Mass702.46
IUPAC Name(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid;2-hydroxyacetic acid;16-methylheptadecanoic acid;titanium
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CCC1OC1C/C=C/C/C=C/CCCCCCCC(=O)O.O=C(O)CO.[Ti]
InChIInChI=1S/C18H30O3.C18H36O2.C2H4O3.Ti/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20;1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;3-1-2(4)5;/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20);17H,3-16H2,1-2H3,(H,19,20);3H,1H2,(H,4,5);/b6-4+,12-10+;;;
InChIKeyUSGJGMXMALHYTL-IRCSZCRPSA-N
XLogP10.12
TPSA144.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 510.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid;2-hydroxyacetic acid;16-methylheptadecanoic acid;titanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid
CID 14212253
(7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid
CID 171042983
11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid
CID 123663890
(5Z,8Z)-10-[(2R,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 93024524
(5E,8E,11E)-13-[(2S,3R)-3-[(E)-pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoic acid
CID 125383897
18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoic acid
CID 53394075
18-[(2R,3S)-3-ethyloxiran-2-yl]octadeca-4,7,10,13,16-pentaenoic acid
CID 171319447
4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
CID 139362465
(Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
CID 158792734
(5E,8E)-10-[(2S,3R)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 11609450
(Z)-7-[(2S,3R)-3-[(2Z,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid
CID 124511242
(5Z,8Z)-14-methylpentadeca-5,8-dienoic acid
CID 168749471

Frequently Asked Questions

What is the IUPAC name of (9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid;2-hydroxyacetic acid;16-methylheptadecanoic acid;titanium?
The IUPAC name of (9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid;2-hydroxyacetic acid;16-methylheptadecanoic acid;titanium (CID 90659588) is (9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid;2-hydroxyacetic acid;16-methylheptadecanoic acid;titanium.
What is the SMILES notation for (9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid;2-hydroxyacetic acid;16-methylheptadecanoic acid;titanium?
The canonical SMILES for (9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid;2-hydroxyacetic acid;16-methylheptadecanoic acid;titanium is CC(C)CCCCCCCCCCCCCCC(=O)O.CCC1OC1C/C=C/C/C=C/CCCCCCCC(=O)O.O=C(O)CO.[Ti].
What is the InChIKey of (9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid;2-hydroxyacetic acid;16-methylheptadecanoic acid;titanium?
The InChIKey is USGJGMXMALHYTL-IRCSZCRPSA-N. The full InChI is InChI=1S/C18H30O3.C18H36O2.C2H4O3.Ti/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20;1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;3-1-2(4)5;/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20);17H,3-16H2,1-2H3,(H,19,20);3H,1H2,(H,4,5);/b6-4+,12-10+;;;.
What are the key properties of (9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid;2-hydroxyacetic acid;16-methylheptadecanoic acid;titanium?
(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid;2-hydroxyacetic acid;16-methylheptadecanoic acid;titanium has a molecular weight of 702.84 g/mol, XLogP of 10.12, 29 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid;2-hydroxyacetic acid;16-methylheptadecanoic acid;titanium is sourced from PubChem (CID 90659588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).