(5-ethyl-3,3-dimethylnonan-4-yl) hydroxy carbonate

C14H28O4 — CID 18314286

IUPAC(5-ethyl-3,3-dimethylnonan-4-yl) hydroxy carbonate
SMILESCCCCC(CC)C(OC(=O)OO)C(C)(C)CC
InChIInChI=1S/C14H28O4/c1-6-9-10-11(7-2)12(14(4,5)8-3)17-13(15)18-16/h11-12,16H,6-10H2,1-5H3
InChIKeyMBVJCBQWJQQUNP-UHFFFAOYSA-N
MW260.37 g/mol
LogP4.63
Rot. Bonds8

About (5-ethyl-3,3-dimethylnonan-4-yl) hydroxy carbonate

(5-ethyl-3,3-dimethylnonan-4-yl) hydroxy carbonate (PubChem CID 18314286) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is (5-ethyl-3,3-dimethylnonan-4-yl) hydroxy carbonate.

Molecular Properties

Compound Name(5-ethyl-3,3-dimethylnonan-4-yl) hydroxy carbonate
PubChem CID18314286
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name(5-ethyl-3,3-dimethylnonan-4-yl) hydroxy carbonate
SMILESCCCCC(CC)C(OC(=O)OO)C(C)(C)CC
InChIInChI=1S/C14H28O4/c1-6-9-10-11(7-2)12(14(4,5)8-3)17-13(15)18-16/h11-12,16H,6-10H2,1-5H3
InChIKeyMBVJCBQWJQQUNP-UHFFFAOYSA-N
XLogP4.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-3,3-dimethylnonan-4-yl) hydroxy carbonate?
The IUPAC name of (5-ethyl-3,3-dimethylnonan-4-yl) hydroxy carbonate (CID 18314286) is (5-ethyl-3,3-dimethylnonan-4-yl) hydroxy carbonate.
What is the SMILES notation for (5-ethyl-3,3-dimethylnonan-4-yl) hydroxy carbonate?
The canonical SMILES for (5-ethyl-3,3-dimethylnonan-4-yl) hydroxy carbonate is CCCCC(CC)C(OC(=O)OO)C(C)(C)CC.
What is the InChIKey of (5-ethyl-3,3-dimethylnonan-4-yl) hydroxy carbonate?
The InChIKey is MBVJCBQWJQQUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4/c1-6-9-10-11(7-2)12(14(4,5)8-3)17-13(15)18-16/h11-12,16H,6-10H2,1-5H3.
What are the key properties of (5-ethyl-3,3-dimethylnonan-4-yl) hydroxy carbonate?
(5-ethyl-3,3-dimethylnonan-4-yl) hydroxy carbonate has a molecular weight of 260.37 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-3,3-dimethylnonan-4-yl) hydroxy carbonate is sourced from PubChem (CID 18314286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).