(2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate

C40H66O5 — CID 10930192

IUPAC(2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate
SMILESC=CCCCCC(C)CCCCCC#CCCC(OC)C(=O)OC(=O)C(CCC#CCCCCCC(C)CCCCC=C)OC
InChIInChI=1S/C40H66O5/c1-7-9-11-23-29-35(3)31-25-19-15-13-17-21-27-33-37(43-5)39(41)45-40(42)38(44-6)34-28-22-18-14-16-20-26-32-36(4)30-24-12-10-8-2/h7-8,35-38H,1-2,9-16,19-20,23-34H2,3-6H3
InChIKeyVOGBKCAANIAXCI-UHFFFAOYSA-N
MW626.96 g/mol
LogP10.32
Rot. Bonds28

About (2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate

(2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate (PubChem CID 10930192) has the molecular formula C40H66O5 and a molecular weight of 626.96 g/mol. Its IUPAC name is (2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate.

Molecular Properties

Compound Name(2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate
PubChem CID10930192
Molecular FormulaC40H66O5
Molecular Weight626.96 g/mol
Exact Mass626.49
IUPAC Name(2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate
SMILESC=CCCCCC(C)CCCCCC#CCCC(OC)C(=O)OC(=O)C(CCC#CCCCCCC(C)CCCCC=C)OC
InChIInChI=1S/C40H66O5/c1-7-9-11-23-29-35(3)31-25-19-15-13-17-21-27-33-37(43-5)39(41)45-40(42)38(44-6)34-28-22-18-14-16-20-26-32-36(4)30-24-12-10-8-2/h7-8,35-38H,1-2,9-16,19-20,23-34H2,3-6H3
InChIKeyVOGBKCAANIAXCI-UHFFFAOYSA-N
XLogP10.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.96
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate?
The IUPAC name of (2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate (CID 10930192) is (2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate.
What is the SMILES notation for (2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate?
The canonical SMILES for (2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate is C=CCCCCC(C)CCCCCC#CCCC(OC)C(=O)OC(=O)C(CCC#CCCCCCC(C)CCCCC=C)OC.
What is the InChIKey of (2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate?
The InChIKey is VOGBKCAANIAXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66O5/c1-7-9-11-23-29-35(3)31-25-19-15-13-17-21-27-33-37(43-5)39(41)45-40(42)38(44-6)34-28-22-18-14-16-20-26-32-36(4)30-24-12-10-8-2/h7-8,35-38H,1-2,9-16,19-20,23-34H2,3-6H3.
What are the key properties of (2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate?
(2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate has a molecular weight of 626.96 g/mol, XLogP of 10.32, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate is sourced from PubChem (CID 10930192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).