1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate

C19H30O4 — CID 102390201

IUPAC1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate
SMILESC=CCOC(=O)CCC(C)(C#CCCCCCC)C(=O)OCC
InChIInChI=1S/C19H30O4/c1-5-8-9-10-11-12-14-19(4,18(21)22-7-3)15-13-17(20)23-16-6-2/h6H,2,5,7-11,13,15-16H2,1,3-4H3
InChIKeyHPOFQAVBYIGCCH-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.04
Rot. Bonds11

About 1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate

1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate (PubChem CID 102390201) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate
PubChem CID102390201
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate
SMILESC=CCOC(=O)CCC(C)(C#CCCCCCC)C(=O)OCC
InChIInChI=1S/C19H30O4/c1-5-8-9-10-11-12-14-19(4,18(21)22-7-3)15-13-17(20)23-16-6-2/h6H,2,5,7-11,13,15-16H2,1,3-4H3
InChIKeyHPOFQAVBYIGCCH-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate
CID 102390204
ethyl 2-but-3-enyl-2-methyldec-3-ynoate
CID 25228557
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
ethyl undec-5-ynoate
CID 135056494
prop-2-enyl 7,7-dimethyloctanoate
CID 87357056
prop-2-enyl 2,2-dimethyl-3-oxononanoate
CID 13005781
prop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate
CID 157403985
1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
CID 59122625
ethyl 2-methyl-2-(prop-2-enylamino)octanoate
CID 55063200
3-methylundec-1-en-4-yn-3-ol
CID 121007343
ethyl 4-hydroxytetradec-5-ynoate
CID 19734178

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate (CID 102390201) is 1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate is C=CCOC(=O)CCC(C)(C#CCCCCCC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate?
The InChIKey is HPOFQAVBYIGCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-5-8-9-10-11-12-14-19(4,18(21)22-7-3)15-13-17(20)23-16-6-2/h6H,2,5,7-11,13,15-16H2,1,3-4H3.
What are the key properties of 1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate?
1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate has a molecular weight of 322.45 g/mol, XLogP of 4.04, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate is sourced from PubChem (CID 102390201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).