(3E)-12,12-dibutoxydodeca-1,3-diene

C20H38O2 — CID 163205499

IUPAC(3E)-12,12-dibutoxydodeca-1,3-diene
SMILESC=C/C=C/CCCCCCCC(OCCCC)OCCCC
InChIInChI=1S/C20H38O2/c1-4-7-10-11-12-13-14-15-16-17-20(21-18-8-5-2)22-19-9-6-3/h4,7,10,20H,1,5-6,8-9,11-19H2,2-3H3/b10-7+
InChIKeyUROJTWQWPDJKOT-JXMROGBWSA-N
MW310.52 g/mol
LogP6.42
Rot. Bonds17

About (3E)-12,12-dibutoxydodeca-1,3-diene

(3E)-12,12-dibutoxydodeca-1,3-diene (PubChem CID 163205499) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is (3E)-12,12-dibutoxydodeca-1,3-diene.

Molecular Properties

Compound Name(3E)-12,12-dibutoxydodeca-1,3-diene
PubChem CID163205499
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name(3E)-12,12-dibutoxydodeca-1,3-diene
SMILESC=C/C=C/CCCCCCCC(OCCCC)OCCCC
InChIInChI=1S/C20H38O2/c1-4-7-10-11-12-13-14-15-16-17-20(21-18-8-5-2)22-19-9-6-3/h4,7,10,20H,1,5-6,8-9,11-19H2,2-3H3/b10-7+
InChIKeyUROJTWQWPDJKOT-JXMROGBWSA-N
XLogP6.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-14,14-dibutoxytetradeca-1,3-diene
CID 163205845
1-[(4Z)-1-nonoxyhepta-4,6-dienoxy]nonane
CID 163205818
(5Z,7E)-16,16-dipropoxyhexadeca-5,7-diene
CID 146189754
(Z)-11,11-dibutoxyundec-3-en-1-ol
CID 163205863
(Z)-18,18-dibutoxyoctadec-3-en-1-ol
CID 163205378
(3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene
CID 165377062
(5Z,7E)-1,1-diheptoxydodeca-5,7-diene
CID 170561608
(3E)-17,17-dimethoxyheptadeca-1,3-diene
CID 163205429
(3E)-13,13-dimethoxytrideca-1,3-diene
CID 13111838
(3Z)-10,10-dimethoxydeca-1,3-diene
CID 163205940
(5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene
CID 162350463
(Z)-1-chloro-14,14-dioctoxytetradec-3-ene
CID 163205372

Frequently Asked Questions

What is the IUPAC name of (3E)-12,12-dibutoxydodeca-1,3-diene?
The IUPAC name of (3E)-12,12-dibutoxydodeca-1,3-diene (CID 163205499) is (3E)-12,12-dibutoxydodeca-1,3-diene.
What is the SMILES notation for (3E)-12,12-dibutoxydodeca-1,3-diene?
The canonical SMILES for (3E)-12,12-dibutoxydodeca-1,3-diene is C=C/C=C/CCCCCCCC(OCCCC)OCCCC.
What is the InChIKey of (3E)-12,12-dibutoxydodeca-1,3-diene?
The InChIKey is UROJTWQWPDJKOT-JXMROGBWSA-N. The full InChI is InChI=1S/C20H38O2/c1-4-7-10-11-12-13-14-15-16-17-20(21-18-8-5-2)22-19-9-6-3/h4,7,10,20H,1,5-6,8-9,11-19H2,2-3H3/b10-7+.
What are the key properties of (3E)-12,12-dibutoxydodeca-1,3-diene?
(3E)-12,12-dibutoxydodeca-1,3-diene has a molecular weight of 310.52 g/mol, XLogP of 6.42, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-12,12-dibutoxydodeca-1,3-diene is sourced from PubChem (CID 163205499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).