CID 59117766

C18H30O3 — CID 59117766

IUPAC—
SMILES[CH]OC(C)(C=CC(C)(CC(C)C)OCC([CH])=O)CC(C)C
InChIInChI=1S/C18H30O3/c1-14(2)11-17(6,20-8)9-10-18(7,12-15(3)4)21-13-16(5)19/h5,8-10,14-15H,11-13H2,1-4,6-7H3
InChIKeyPYXFHJKFKOKJDJ-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.13
Rot. Bonds10

About CID 59117766

CID 59117766 (PubChem CID 59117766) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol.

Molecular Properties

Compound NameCID 59117766
PubChem CID59117766
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name—
SMILES[CH]OC(C)(C=CC(C)(CC(C)C)OCC([CH])=O)CC(C)C
InChIInChI=1S/C18H30O3/c1-14(2)11-17(6,20-8)9-10-18(7,12-15(3)4)21-13-16(5)19/h5,8-10,14-15H,11-13H2,1-4,6-7H3
InChIKeyPYXFHJKFKOKJDJ-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59117766?
The IUPAC name of CID 59117766 (CID 59117766) is not available.
What is the SMILES notation for CID 59117766?
The canonical SMILES for CID 59117766 is [CH]OC(C)(C=CC(C)(CC(C)C)OCC([CH])=O)CC(C)C.
What is the InChIKey of CID 59117766?
The InChIKey is PYXFHJKFKOKJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-14(2)11-17(6,20-8)9-10-18(7,12-15(3)4)21-13-16(5)19/h5,8-10,14-15H,11-13H2,1-4,6-7H3.
What are the key properties of CID 59117766?
CID 59117766 has a molecular weight of 294.44 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59117766 is sourced from PubChem (CID 59117766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).