1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate

C18H26O4 — CID 134916484

IUPAC1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate
SMILESCCOC(=O)CCC(C)(CCC(=O)OC)Cc1ccccc1
InChIInChI=1S/C18H26O4/c1-4-22-17(20)11-13-18(2,12-10-16(19)21-3)14-15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3
InChIKeyUPZURJZYHMHNRF-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.53
Rot. Bonds9

About 1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate

1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate (PubChem CID 134916484) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate.

Molecular Properties

Compound Name1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate
PubChem CID134916484
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate
SMILESCCOC(=O)CCC(C)(CCC(=O)OC)Cc1ccccc1
InChIInChI=1S/C18H26O4/c1-4-22-17(20)11-13-18(2,12-10-16(19)21-3)14-15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3
InChIKeyUPZURJZYHMHNRF-UHFFFAOYSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-benzyl-4,6,6-trimethylheptanoate
CID 134916317
1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
CID 12593984
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
ethyl 3-phenylpropanoate;propanal
CID 90891703
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl (2R)-2-[(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-3-phenylpropanoate
CID 102009919
ethyl 3-anilinopropanoate
CID 10910393
ethyl 2-phenylacetate
CID 7590
triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
CID 50916041
1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate
CID 102383019
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate?
The IUPAC name of 1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate (CID 134916484) is 1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate.
What is the SMILES notation for 1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate?
The canonical SMILES for 1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate is CCOC(=O)CCC(C)(CCC(=O)OC)Cc1ccccc1.
What is the InChIKey of 1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate?
The InChIKey is UPZURJZYHMHNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-22-17(20)11-13-18(2,12-10-16(19)21-3)14-15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3.
What are the key properties of 1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate?
1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate has a molecular weight of 306.40 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate is sourced from PubChem (CID 134916484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).