(3Z)-3-(1-bromo-6-methylheptylidene)-4-(hydroxymethyl)oxolan-2-one

C13H21BrO3 — CID 11722617

IUPAC(3Z)-3-(1-bromo-6-methylheptylidene)-4-(hydroxymethyl)oxolan-2-one
SMILESCC(C)CCCC/C(Br)=C1/C(=O)OCC1CO
InChIInChI=1S/C13H21BrO3/c1-9(2)5-3-4-6-11(14)12-10(7-15)8-17-13(12)16/h9-10,15H,3-8H2,1-2H3/b12-11-
InChIKeyBHUPYMPBYSXCKT-QXMHVHEDSA-N
MW305.21 g/mol
LogP3.02
Rot. Bonds6

About (3Z)-3-(1-bromo-6-methylheptylidene)-4-(hydroxymethyl)oxolan-2-one

(3Z)-3-(1-bromo-6-methylheptylidene)-4-(hydroxymethyl)oxolan-2-one (PubChem CID 11722617) has the molecular formula C13H21BrO3 and a molecular weight of 305.21 g/mol. Its IUPAC name is (3Z)-3-(1-bromo-6-methylheptylidene)-4-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-(1-bromo-6-methylheptylidene)-4-(hydroxymethyl)oxolan-2-one
PubChem CID11722617
Molecular FormulaC13H21BrO3
Molecular Weight305.21 g/mol
Exact Mass304.07
IUPAC Name(3Z)-3-(1-bromo-6-methylheptylidene)-4-(hydroxymethyl)oxolan-2-one
SMILESCC(C)CCCC/C(Br)=C1/C(=O)OCC1CO
InChIInChI=1S/C13H21BrO3/c1-9(2)5-3-4-6-11(14)12-10(7-15)8-17-13(12)16/h9-10,15H,3-8H2,1-2H3/b12-11-
InChIKeyBHUPYMPBYSXCKT-QXMHVHEDSA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one
CID 10406689

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-bromo-6-methylheptylidene)-4-(hydroxymethyl)oxolan-2-one?
The IUPAC name of (3Z)-3-(1-bromo-6-methylheptylidene)-4-(hydroxymethyl)oxolan-2-one (CID 11722617) is (3Z)-3-(1-bromo-6-methylheptylidene)-4-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for (3Z)-3-(1-bromo-6-methylheptylidene)-4-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for (3Z)-3-(1-bromo-6-methylheptylidene)-4-(hydroxymethyl)oxolan-2-one is CC(C)CCCC/C(Br)=C1/C(=O)OCC1CO.
What is the InChIKey of (3Z)-3-(1-bromo-6-methylheptylidene)-4-(hydroxymethyl)oxolan-2-one?
The InChIKey is BHUPYMPBYSXCKT-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H21BrO3/c1-9(2)5-3-4-6-11(14)12-10(7-15)8-17-13(12)16/h9-10,15H,3-8H2,1-2H3/b12-11-.
What are the key properties of (3Z)-3-(1-bromo-6-methylheptylidene)-4-(hydroxymethyl)oxolan-2-one?
(3Z)-3-(1-bromo-6-methylheptylidene)-4-(hydroxymethyl)oxolan-2-one has a molecular weight of 305.21 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-bromo-6-methylheptylidene)-4-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 11722617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).