3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol

C15H28O3 — CID 166514996

IUPAC3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol
SMILESC=CCOCCC(C)C(O)C(C)CCOCC=C
InChIInChI=1S/C15H28O3/c1-5-9-17-11-7-13(3)15(16)14(4)8-12-18-10-6-2/h5-6,13-16H,1-2,7-12H2,3-4H3
InChIKeyAUPFKBFKMFKKAV-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.80
Rot. Bonds12

About 3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol

3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol (PubChem CID 166514996) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol.

Molecular Properties

Compound Name3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol
PubChem CID166514996
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol
SMILESC=CCOCCC(C)C(O)C(C)CCOCC=C
InChIInChI=1S/C15H28O3/c1-5-9-17-11-7-13(3)15(16)14(4)8-12-18-10-6-2/h5-6,13-16H,1-2,7-12H2,3-4H3
InChIKeyAUPFKBFKMFKKAV-UHFFFAOYSA-N
XLogP2.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol?
The IUPAC name of 3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol (CID 166514996) is 3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol.
What is the SMILES notation for 3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol?
The canonical SMILES for 3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol is C=CCOCCC(C)C(O)C(C)CCOCC=C.
What is the InChIKey of 3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol?
The InChIKey is AUPFKBFKMFKKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-5-9-17-11-7-13(3)15(16)14(4)8-12-18-10-6-2/h5-6,13-16H,1-2,7-12H2,3-4H3.
What are the key properties of 3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol?
3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol has a molecular weight of 256.39 g/mol, XLogP of 2.80, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol is sourced from PubChem (CID 166514996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).