(5Z,7Z)-3,3-dimethyl-2,4-dihydrooxocine;ethane

C11H20O — CID 163709436

IUPAC(5Z,7Z)-3,3-dimethyl-2,4-dihydrooxocine;ethane
SMILESCC.CC1(C)C/C=C\C=C/OC1
InChIInChI=1S/C9H14O.C2H6/c1-9(2)6-4-3-5-7-10-8-9;1-2/h3-5,7H,6,8H2,1-2H3;1-2H3/b4-3-,7-5-;
InChIKeyKHWPWBBCFMWHLM-RYQTYZJISA-N
MW168.28 g/mol
LogP3.53
Rot. Bonds

About (5Z,7Z)-3,3-dimethyl-2,4-dihydrooxocine;ethane

(5Z,7Z)-3,3-dimethyl-2,4-dihydrooxocine;ethane (PubChem CID 163709436) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (5Z,7Z)-3,3-dimethyl-2,4-dihydrooxocine;ethane.

Molecular Properties

Compound Name(5Z,7Z)-3,3-dimethyl-2,4-dihydrooxocine;ethane
PubChem CID163709436
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(5Z,7Z)-3,3-dimethyl-2,4-dihydrooxocine;ethane
SMILESCC.CC1(C)C/C=C\C=C/OC1
InChIInChI=1S/C9H14O.C2H6/c1-9(2)6-4-3-5-7-10-8-9;1-2/h3-5,7H,6,8H2,1-2H3;1-2H3/b4-3-,7-5-;
InChIKeyKHWPWBBCFMWHLM-RYQTYZJISA-N
XLogP3.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5Z,7Z)-3,3-dimethyl-2,4-dihydrooxocine;ethane?
The IUPAC name of (5Z,7Z)-3,3-dimethyl-2,4-dihydrooxocine;ethane (CID 163709436) is (5Z,7Z)-3,3-dimethyl-2,4-dihydrooxocine;ethane.
What is the SMILES notation for (5Z,7Z)-3,3-dimethyl-2,4-dihydrooxocine;ethane?
The canonical SMILES for (5Z,7Z)-3,3-dimethyl-2,4-dihydrooxocine;ethane is CC.CC1(C)C/C=C\C=C/OC1.
What is the InChIKey of (5Z,7Z)-3,3-dimethyl-2,4-dihydrooxocine;ethane?
The InChIKey is KHWPWBBCFMWHLM-RYQTYZJISA-N. The full InChI is InChI=1S/C9H14O.C2H6/c1-9(2)6-4-3-5-7-10-8-9;1-2/h3-5,7H,6,8H2,1-2H3;1-2H3/b4-3-,7-5-;.
What are the key properties of (5Z,7Z)-3,3-dimethyl-2,4-dihydrooxocine;ethane?
(5Z,7Z)-3,3-dimethyl-2,4-dihydrooxocine;ethane has a molecular weight of 168.28 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7Z)-3,3-dimethyl-2,4-dihydrooxocine;ethane is sourced from PubChem (CID 163709436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).