(E)-4,4-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid

C14H24O4 — CID 67355799

IUPAC(E)-4,4-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid
SMILESCCC(OC1CCCCO1)C(C)(C)/C=C/C(=O)O
InChIInChI=1S/C14H24O4/c1-4-11(14(2,3)9-8-12(15)16)18-13-7-5-6-10-17-13/h8-9,11,13H,4-7,10H2,1-3H3,(H,15,16)/b9-8+
InChIKeyJWZAYTPEPHQIBI-CMDGGOBGSA-N
MW256.34 g/mol
LogP2.98
Rot. Bonds6

About (E)-4,4-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid

(E)-4,4-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid (PubChem CID 67355799) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (E)-4,4-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid
PubChem CID67355799
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(E)-4,4-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid
SMILESCCC(OC1CCCCO1)C(C)(C)/C=C/C(=O)O
InChIInChI=1S/C14H24O4/c1-4-11(14(2,3)9-8-12(15)16)18-13-7-5-6-10-17-13/h8-9,11,13H,4-7,10H2,1-3H3,(H,15,16)/b9-8+
InChIKeyJWZAYTPEPHQIBI-CMDGGOBGSA-N
XLogP2.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid?
The IUPAC name of (E)-4,4-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid (CID 67355799) is (E)-4,4-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid.
What is the SMILES notation for (E)-4,4-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid?
The canonical SMILES for (E)-4,4-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid is CCC(OC1CCCCO1)C(C)(C)/C=C/C(=O)O.
What is the InChIKey of (E)-4,4-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid?
The InChIKey is JWZAYTPEPHQIBI-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-11(14(2,3)9-8-12(15)16)18-13-7-5-6-10-17-13/h8-9,11,13H,4-7,10H2,1-3H3,(H,15,16)/b9-8+.
What are the key properties of (E)-4,4-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid?
(E)-4,4-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid has a molecular weight of 256.34 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid is sourced from PubChem (CID 67355799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).