hexa-2,4-dienyl dodecanoate

C18H32O2 — CID 90722785

IUPAChexa-2,4-dienyl dodecanoate
SMILESCC=CC=CCOC(=O)CCCCCCCCCCC
InChIInChI=1S/C18H32O2/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2/h4,6,8,15H,3,5,7,9-14,16-17H2,1-2H3
InChIKeyYEYYXPNXACCWAB-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.58
Rot. Bonds13

About hexa-2,4-dienyl dodecanoate

hexa-2,4-dienyl dodecanoate (PubChem CID 90722785) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is hexa-2,4-dienyl dodecanoate.

Molecular Properties

Compound Namehexa-2,4-dienyl dodecanoate
PubChem CID90722785
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Namehexa-2,4-dienyl dodecanoate
SMILESCC=CC=CCOC(=O)CCCCCCCCCCC
InChIInChI=1S/C18H32O2/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2/h4,6,8,15H,3,5,7,9-14,16-17H2,1-2H3
InChIKeyYEYYXPNXACCWAB-UHFFFAOYSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-2-enyl octanoate
CID 141242223
butyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol
CID 174545370
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
prop-2-enyl tridecanoate
CID 91752122
prop-2-enyl pentadecanoate
CID 87531612
2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol
CID 174586354
4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate
CID 18755149
ethyl octadeca-9,11-dienoate
CID 71333061
7-[(Z)-non-2-enoxy]-7-oxoheptanoic acid
CID 155235780

Frequently Asked Questions

What is the IUPAC name of hexa-2,4-dienyl dodecanoate?
The IUPAC name of hexa-2,4-dienyl dodecanoate (CID 90722785) is hexa-2,4-dienyl dodecanoate.
What is the SMILES notation for hexa-2,4-dienyl dodecanoate?
The canonical SMILES for hexa-2,4-dienyl dodecanoate is CC=CC=CCOC(=O)CCCCCCCCCCC.
What is the InChIKey of hexa-2,4-dienyl dodecanoate?
The InChIKey is YEYYXPNXACCWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2/h4,6,8,15H,3,5,7,9-14,16-17H2,1-2H3.
What are the key properties of hexa-2,4-dienyl dodecanoate?
hexa-2,4-dienyl dodecanoate has a molecular weight of 280.45 g/mol, XLogP of 5.58, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-dienyl dodecanoate is sourced from PubChem (CID 90722785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).