4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate

C19H34O4 — CID 66983668

IUPAC4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate
SMILESCCCOC(=O)C1CCC(C(=O)OCCCCCC(C)C)CC1
InChIInChI=1S/C19H34O4/c1-4-13-22-18(20)16-9-11-17(12-10-16)19(21)23-14-7-5-6-8-15(2)3/h15-17H,4-14H2,1-3H3
InChIKeyXZIWASUBSQPOSG-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.51
Rot. Bonds10

About 4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate

4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate (PubChem CID 66983668) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate
PubChem CID66983668
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate
SMILESCCCOC(=O)C1CCC(C(=O)OCCCCCC(C)C)CC1
InChIInChI=1S/C19H34O4/c1-4-13-22-18(20)16-9-11-17(12-10-16)19(21)23-14-7-5-6-8-15(2)3/h15-17H,4-14H2,1-3H3
InChIKeyXZIWASUBSQPOSG-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983804
4-O-(8-methylnonyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983845
1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
1-O-ethyl 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 66984352
1-O-(9-methyldecyl) 3-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983354
1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate
CID 90953819
4-methylpentyl cyclopropanecarboxylate
CID 550148
2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
CID 154246477
ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 174499300
1-O-(6-methylheptyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984365
3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate
CID 90786566

Frequently Asked Questions

What is the IUPAC name of 4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate (CID 66983668) is 4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate is CCCOC(=O)C1CCC(C(=O)OCCCCCC(C)C)CC1.
What is the InChIKey of 4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate?
The InChIKey is XZIWASUBSQPOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-13-22-18(20)16-9-11-17(12-10-16)19(21)23-14-7-5-6-8-15(2)3/h15-17H,4-14H2,1-3H3.
What are the key properties of 4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate?
4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate has a molecular weight of 326.48 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 66983668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).