1-O-pentyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate

C16H28O4 — CID 66983744

IUPAC1-O-pentyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate
SMILESCCCCCOC(=O)C1CCCCC1C(=O)OC(C)C
InChIInChI=1S/C16H28O4/c1-4-5-8-11-19-15(17)13-9-6-7-10-14(13)16(18)20-12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyYZTSBLQHDHLYIV-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.48
Rot. Bonds7

About 1-O-pentyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate

1-O-pentyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate (PubChem CID 66983744) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-O-pentyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-pentyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate
PubChem CID66983744
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name1-O-pentyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate
SMILESCCCCCOC(=O)C1CCCCC1C(=O)OC(C)C
InChIInChI=1S/C16H28O4/c1-4-5-8-11-19-15(17)13-9-6-7-10-14(13)16(18)20-12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyYZTSBLQHDHLYIV-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of 1-O-pentyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-pentyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate (CID 66983744) is 1-O-pentyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-pentyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-pentyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate is CCCCCOC(=O)C1CCCCC1C(=O)OC(C)C.
What is the InChIKey of 1-O-pentyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate?
The InChIKey is YZTSBLQHDHLYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-5-8-11-19-15(17)13-9-6-7-10-14(13)16(18)20-12(2)3/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-O-pentyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate?
1-O-pentyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 66983744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).