(4E)-4-ethylidene-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane

C41H72O2 — CID 143991944

IUPAC(4E)-4-ethylidene-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
SMILESC/C=C1\COC(CCCCCCCC/C=C\C/C=C\CCCCC)(CCCCCCCC/C=C\C/C=C\CCCCC)O1
InChIInChI=1S/C41H72O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(42-39-40(6-3)43-41)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6,13-16,19-22H,4-5,7-12,17-18,23-39H2,1-3H3/b15-13-,16-14-,21-19-,22-20-,40-6+
InChIKeyZDVOWKKGTWQNDF-ZAJWNVTCSA-N
MW597.03 g/mol
LogP14.04
Rot. Bonds30

About (4E)-4-ethylidene-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane

(4E)-4-ethylidene-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane (PubChem CID 143991944) has the molecular formula C41H72O2 and a molecular weight of 597.03 g/mol. Its IUPAC name is (4E)-4-ethylidene-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4E)-4-ethylidene-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
PubChem CID143991944
Molecular FormulaC41H72O2
Molecular Weight597.03 g/mol
Exact Mass596.55
IUPAC Name(4E)-4-ethylidene-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
SMILESC/C=C1\COC(CCCCCCCC/C=C\C/C=C\CCCCC)(CCCCCCCC/C=C\C/C=C\CCCCC)O1
InChIInChI=1S/C41H72O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(42-39-40(6-3)43-41)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6,13-16,19-22H,4-5,7-12,17-18,23-39H2,1-3H3/b15-13-,16-14-,21-19-,22-20-,40-6+
InChIKeyZDVOWKKGTWQNDF-ZAJWNVTCSA-N
XLogP14.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.03
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E)-4-ethylidene-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane with MolForge

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Related Compounds

3-Methoxy-2-tetradecyl-2,5-dihydrofuran
CID 101895600
(z,z)-6,9-Heneicosadien-11-one ethylene ketal
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2-(Deca-1,4-dien-1-YL)-2-decyl-1,3-dioxolane
CID 71422196
(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol
CID 71814732
3-(Methoxymethoxy)-2-undecyl-2,5-dihydrofuran
CID 102055857
2,4,5-trimethoxy-5-undecyl-2H-furan
CID 134836299
1-Acetylcyclohexene ethyleneacetal
CID 10678693
5-hexyl-2,4,5-trimethoxy-2H-furan
CID 11368546
(6Z)-1,4-dioxaspiro[4.7]dodec-6-ene
CID 12592638
2-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
CID 58069507
(4S)-4-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
CID 58069555
(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-1,3-dioxolane
CID 58069594

Frequently Asked Questions

What is the IUPAC name of (4E)-4-ethylidene-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The IUPAC name of (4E)-4-ethylidene-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane (CID 143991944) is (4E)-4-ethylidene-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane.
What is the SMILES notation for (4E)-4-ethylidene-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The canonical SMILES for (4E)-4-ethylidene-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane is C/C=C1\COC(CCCCCCCC/C=C\C/C=C\CCCCC)(CCCCCCCC/C=C\C/C=C\CCCCC)O1.
What is the InChIKey of (4E)-4-ethylidene-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The InChIKey is ZDVOWKKGTWQNDF-ZAJWNVTCSA-N. The full InChI is InChI=1S/C41H72O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(42-39-40(6-3)43-41)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6,13-16,19-22H,4-5,7-12,17-18,23-39H2,1-3H3/b15-13-,16-14-,21-19-,22-20-,40-6+.
What are the key properties of (4E)-4-ethylidene-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
(4E)-4-ethylidene-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane has a molecular weight of 597.03 g/mol, XLogP of 14.04, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethylidene-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane is sourced from PubChem (CID 143991944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).