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

C40H72O2 — CID 58069555

IUPAC(4S)-4-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC[C@H](C)O1
InChIInChI=1S/C40H72O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(41-38-39(3)42-40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,39H,4-11,16-17,22-38H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t39-/m0/s1
InChIKeyQFTYAAIKYAOJGV-LAFHUPOYSA-N
MW585.01 g/mol
LogP13.53
Rot. Bonds30

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

(4S)-4-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane (PubChem CID 58069555) has the molecular formula C40H72O2 and a molecular weight of 585.01 g/mol. Its IUPAC name is (4S)-4-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
PubChem CID58069555
Molecular FormulaC40H72O2
Molecular Weight585.01 g/mol
Exact Mass584.55
IUPAC Name(4S)-4-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC[C@H](C)O1
InChIInChI=1S/C40H72O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(41-38-39(3)42-40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,39H,4-11,16-17,22-38H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t39-/m0/s1
InChIKeyQFTYAAIKYAOJGV-LAFHUPOYSA-N
XLogP13.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.01
LogP ≤ 513.53
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)-4-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The IUPAC name of (4S)-4-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane (CID 58069555) is (4S)-4-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane.
What is the SMILES notation for (4S)-4-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The canonical SMILES for (4S)-4-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC[C@H](C)O1.
What is the InChIKey of (4S)-4-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The InChIKey is QFTYAAIKYAOJGV-LAFHUPOYSA-N. The full InChI is InChI=1S/C40H72O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(41-38-39(3)42-40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,39H,4-11,16-17,22-38H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t39-/m0/s1.
What are the key properties of (4S)-4-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
(4S)-4-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane has a molecular weight of 585.01 g/mol, XLogP of 13.53, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane is sourced from PubChem (CID 58069555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).