(5-methylidene-3-undecylhexadecan-2-yl) dodecanoate

C40H78O2 — CID 89133543

IUPAC(5-methylidene-3-undecylhexadecan-2-yl) dodecanoate
SMILESC=C(CCCCCCCCCCC)CC(CCCCCCCCCCC)C(C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C40H78O2/c1-6-9-12-15-18-21-24-27-30-33-37(4)36-39(34-31-28-25-22-19-16-13-10-7-2)38(5)42-40(41)35-32-29-26-23-20-17-14-11-8-3/h38-39H,4,6-36H2,1-3,5H3
InChIKeyVQGAXMZRLRRHBL-UHFFFAOYSA-N
MW591.06 g/mol
LogP14.24
Rot. Bonds34

About (5-methylidene-3-undecylhexadecan-2-yl) dodecanoate

(5-methylidene-3-undecylhexadecan-2-yl) dodecanoate (PubChem CID 89133543) has the molecular formula C40H78O2 and a molecular weight of 591.06 g/mol. Its IUPAC name is (5-methylidene-3-undecylhexadecan-2-yl) dodecanoate.

Molecular Properties

Compound Name(5-methylidene-3-undecylhexadecan-2-yl) dodecanoate
PubChem CID89133543
Molecular FormulaC40H78O2
Molecular Weight591.06 g/mol
Exact Mass590.60
IUPAC Name(5-methylidene-3-undecylhexadecan-2-yl) dodecanoate
SMILESC=C(CCCCCCCCCCC)CC(CCCCCCCCCCC)C(C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C40H78O2/c1-6-9-12-15-18-21-24-27-30-33-37(4)36-39(34-31-28-25-22-19-16-13-10-7-2)38(5)42-40(41)35-32-29-26-23-20-17-14-11-8-3/h38-39H,4,6-36H2,1-3,5H3
InChIKeyVQGAXMZRLRRHBL-UHFFFAOYSA-N
XLogP14.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.06
LogP ≤ 514.24
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 (5-methylidene-3-undecylhexadecan-2-yl) dodecanoate?
The IUPAC name of (5-methylidene-3-undecylhexadecan-2-yl) dodecanoate (CID 89133543) is (5-methylidene-3-undecylhexadecan-2-yl) dodecanoate.
What is the SMILES notation for (5-methylidene-3-undecylhexadecan-2-yl) dodecanoate?
The canonical SMILES for (5-methylidene-3-undecylhexadecan-2-yl) dodecanoate is C=C(CCCCCCCCCCC)CC(CCCCCCCCCCC)C(C)OC(=O)CCCCCCCCCCC.
What is the InChIKey of (5-methylidene-3-undecylhexadecan-2-yl) dodecanoate?
The InChIKey is VQGAXMZRLRRHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O2/c1-6-9-12-15-18-21-24-27-30-33-37(4)36-39(34-31-28-25-22-19-16-13-10-7-2)38(5)42-40(41)35-32-29-26-23-20-17-14-11-8-3/h38-39H,4,6-36H2,1-3,5H3.
What are the key properties of (5-methylidene-3-undecylhexadecan-2-yl) dodecanoate?
(5-methylidene-3-undecylhexadecan-2-yl) dodecanoate has a molecular weight of 591.06 g/mol, XLogP of 14.24, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylidene-3-undecylhexadecan-2-yl) dodecanoate is sourced from PubChem (CID 89133543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).