1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate

C15H24O4 — CID 10468246

IUPAC1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate
SMILESCCC/C(=C/C(=O)OC)CC/C=C(\C)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-5-8-13(11-14(16)18-4)10-7-9-12(3)15(17)19-6-2/h9,11H,5-8,10H2,1-4H3/b12-9+,13-11-
InChIKeyHHPMVDXHFALSDX-NYGJOUKGSA-N
MW268.35 g/mol
LogP3.18
Rot. Bonds8

About 1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate

1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate (PubChem CID 10468246) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate.

Molecular Properties

Compound Name1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate
PubChem CID10468246
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate
SMILESCCC/C(=C/C(=O)OC)CC/C=C(\C)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-5-8-13(11-14(16)18-4)10-7-9-12(3)15(17)19-6-2/h9,11H,5-8,10H2,1-4H3/b12-9+,13-11-
InChIKeyHHPMVDXHFALSDX-NYGJOUKGSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate with MolForge

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Related Compounds

(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate
CID 10404397
ethyl 3-propylhepta-2,6-dienoate
CID 131880483
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
ethyl (E)-2-methylpent-2-enoate
CID 6436311
methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate
CID 71369949
ethyl 7-hydroxy-2-methylhept-2-enoate
CID 71403873
methyl (E)-2-methylhex-2-enoate
CID 5364816
ethyl 5-(diethylamino)-2-methylpent-2-enoate
CID 175173759
ethyl (E)-4-bromo-2-methylbut-2-enoate;methane
CID 158230787
methyl (Z)-2-methyl-6-oxohept-2-enoate
CID 11480688
ethyl (4Z)-4-ethylidene-8-methyl-2-methylidenenon-7-enoate
CID 134858518

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate?
The IUPAC name of 1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate (CID 10468246) is 1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate.
What is the SMILES notation for 1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate?
The canonical SMILES for 1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate is CCC/C(=C/C(=O)OC)CC/C=C(\C)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate?
The InChIKey is HHPMVDXHFALSDX-NYGJOUKGSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-8-13(11-14(16)18-4)10-7-9-12(3)15(17)19-6-2/h9,11H,5-8,10H2,1-4H3/b12-9+,13-11-.
What are the key properties of 1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate?
1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate has a molecular weight of 268.35 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate is sourced from PubChem (CID 10468246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).