butyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol

C22H42O3 — CID 174545370

IUPACbutyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol
SMILESC/C=C/C=C/CO.CCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C16H32O2.C6H10O/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2;1-2-3-4-5-6-7/h3-15H2,1-2H3;2-5,7H,6H2,1H3/b;3-2+,5-4+
InChIKeyAWAWXGDPLCRURB-PLKIVWSFSA-N
MW354.58 g/mol
LogP6.36
Rot. Bonds15

About butyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol

butyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol (PubChem CID 174545370) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is butyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol.

Molecular Properties

Compound Namebutyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol
PubChem CID174545370
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Namebutyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol
SMILESC/C=C/C=C/CO.CCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C16H32O2.C6H10O/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2;1-2-3-4-5-6-7/h3-15H2,1-2H3;2-5,7H,6H2,1H3/b;3-2+,5-4+
InChIKeyAWAWXGDPLCRURB-PLKIVWSFSA-N
XLogP6.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,3-dihydroxypropyl octadecanoate;(2E,4E)-hexa-2,4-dien-1-ol
CID 174586354
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
butyl (E)-dodec-10-enoate
CID 88959354
butyl (E)-pentadec-13-enoate
CID 88959332
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
dibutyl heptadecanedioate
CID 87117348

Frequently Asked Questions

What is the IUPAC name of butyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol?
The IUPAC name of butyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol (CID 174545370) is butyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol.
What is the SMILES notation for butyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol?
The canonical SMILES for butyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol is C/C=C/C=C/CO.CCCCCCCCCCCC(=O)OCCCC.
What is the InChIKey of butyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol?
The InChIKey is AWAWXGDPLCRURB-PLKIVWSFSA-N. The full InChI is InChI=1S/C16H32O2.C6H10O/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2;1-2-3-4-5-6-7/h3-15H2,1-2H3;2-5,7H,6H2,1H3/b;3-2+,5-4+.
What are the key properties of butyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol?
butyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol has a molecular weight of 354.58 g/mol, XLogP of 6.36, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl dodecanoate;(2E,4E)-hexa-2,4-dien-1-ol is sourced from PubChem (CID 174545370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).