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

C42H76O2 — CID 58069594

IUPAC(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-1,3-dioxolane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC[C@H](CCC)O1
InChIInChI=1S/C42H76O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(43-40-41(44-42)37-6-3)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,41H,4-12,17-18,23-40H2,1-3H3/b15-13-,16-14-,21-19-,22-20-/t41-/m0/s1
InChIKeyWOWNOFZJGRBAER-DEJAJOLASA-N
MW613.07 g/mol
LogP14.31
Rot. Bonds32

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

(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-1,3-dioxolane (PubChem CID 58069594) has the molecular formula C42H76O2 and a molecular weight of 613.07 g/mol. Its IUPAC name is (4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-1,3-dioxolane
PubChem CID58069594
Molecular FormulaC42H76O2
Molecular Weight613.07 g/mol
Exact Mass612.58
IUPAC Name(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-1,3-dioxolane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC[C@H](CCC)O1
InChIInChI=1S/C42H76O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(43-40-41(44-42)37-6-3)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,41H,4-12,17-18,23-40H2,1-3H3/b15-13-,16-14-,21-19-,22-20-/t41-/m0/s1
InChIKeyWOWNOFZJGRBAER-DEJAJOLASA-N
XLogP14.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.07
LogP ≤ 514.31
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'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-1,3-dioxolane?
The IUPAC name of (4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-1,3-dioxolane (CID 58069594) is (4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-1,3-dioxolane.
What is the SMILES notation for (4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-1,3-dioxolane?
The canonical SMILES for (4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-1,3-dioxolane is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC[C@H](CCC)O1.
What is the InChIKey of (4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-1,3-dioxolane?
The InChIKey is WOWNOFZJGRBAER-DEJAJOLASA-N. The full InChI is InChI=1S/C42H76O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(43-40-41(44-42)37-6-3)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,41H,4-12,17-18,23-40H2,1-3H3/b15-13-,16-14-,21-19-,22-20-/t41-/m0/s1.
What are the key properties of (4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-1,3-dioxolane?
(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-1,3-dioxolane has a molecular weight of 613.07 g/mol, XLogP of 14.31, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-1,3-dioxolane is sourced from PubChem (CID 58069594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).