[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate

C32H56O4 — CID 159338776

IUPAC[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate
SMILESCCC/C=C/C/C=C(/CCCCCCCOC=O)C(CC/C=C/CCC)CCCCCCCOC=O
InChIInChI=1S/C32H56O4/c1-3-5-7-11-17-23-31(25-19-13-9-15-21-27-35-29-33)32(24-18-12-8-6-4-2)26-20-14-10-16-22-28-36-30-34/h7-8,11-12,23,29-30,32H,3-6,9-10,13-22,24-28H2,1-2H3/b11-7+,12-8+,31-23-
InChIKeyCXACWMOSKSLHQE-CUBMBCDUSA-N
MW504.80 g/mol
LogP9.44
Rot. Bonds28

About [(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate

[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate (PubChem CID 159338776) has the molecular formula C32H56O4 and a molecular weight of 504.80 g/mol. Its IUPAC name is [(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate.

Molecular Properties

Compound Name[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate
PubChem CID159338776
Molecular FormulaC32H56O4
Molecular Weight504.80 g/mol
Exact Mass504.42
IUPAC Name[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate
SMILESCCC/C=C/C/C=C(/CCCCCCCOC=O)C(CC/C=C/CCC)CCCCCCCOC=O
InChIInChI=1S/C32H56O4/c1-3-5-7-11-17-23-31(25-19-13-9-15-21-27-35-29-33)32(24-18-12-8-6-4-2)26-20-14-10-16-22-28-36-30-34/h7-8,11-12,23,29-30,32H,3-6,9-10,13-22,24-28H2,1-2H3/b11-7+,12-8+,31-23-
InChIKeyCXACWMOSKSLHQE-CUBMBCDUSA-N
XLogP9.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.80
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate with MolForge

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Launch Full Analysis

Related Compounds

(8Z)-7-[(E)-oct-3-enyl]-8-[(E)-oct-3-enylidene]tetradecane-1,14-diamine
CID 138748896
7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate
CID 159338775
15-formyloxypentadecyl octadeca-9,12-dienoate
CID 123590775
(11-formyloxy-7-methyl-6-oxoundecyl) formate
CID 170087712
11-hydroxyheptadecyl formate
CID 135177819
9-formyloxynonyl octadec-9-enoate
CID 123242605
9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid
CID 123916569
hexacosyl formate
CID 87446465
12-ethenyl-17-formyloxyheptadec-8-enoic acid
CID 76749919
CID 162323226
CID 162323226
28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098127
38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098414

Frequently Asked Questions

What is the IUPAC name of [(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate?
The IUPAC name of [(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate (CID 159338776) is [(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate.
What is the SMILES notation for [(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate?
The canonical SMILES for [(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate is CCC/C=C/C/C=C(/CCCCCCCOC=O)C(CC/C=C/CCC)CCCCCCCOC=O.
What is the InChIKey of [(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate?
The InChIKey is CXACWMOSKSLHQE-CUBMBCDUSA-N. The full InChI is InChI=1S/C32H56O4/c1-3-5-7-11-17-23-31(25-19-13-9-15-21-27-35-29-33)32(24-18-12-8-6-4-2)26-20-14-10-16-22-28-36-30-34/h7-8,11-12,23,29-30,32H,3-6,9-10,13-22,24-28H2,1-2H3/b11-7+,12-8+,31-23-.
What are the key properties of [(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate?
[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate has a molecular weight of 504.80 g/mol, XLogP of 9.44, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate is sourced from PubChem (CID 159338776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).