3,7-dimethyl-1-prop-2-enoxyocta-2,6-diene

C13H22O — CID 534973

IUPAC3,7-dimethyl-1-prop-2-enoxyocta-2,6-diene
SMILESC=CCOCC=C(C)CCC=C(C)C
InChIInChI=1S/C13H22O/c1-5-10-14-11-9-13(4)8-6-7-12(2)3/h5,7,9H,1,6,8,10-11H2,2-4H3
InChIKeyAWVYUGAKESOVJM-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.88
Rot. Bonds7

About 3,7-dimethyl-1-prop-2-enoxyocta-2,6-diene

3,7-dimethyl-1-prop-2-enoxyocta-2,6-diene (PubChem CID 534973) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3,7-dimethyl-1-prop-2-enoxyocta-2,6-diene.

Molecular Properties

Compound Name3,7-dimethyl-1-prop-2-enoxyocta-2,6-diene
PubChem CID534973
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3,7-dimethyl-1-prop-2-enoxyocta-2,6-diene
SMILESC=CCOCC=C(C)CCC=C(C)C
InChIInChI=1S/C13H22O/c1-5-10-14-11-9-13(4)8-6-7-12(2)3/h5,7,9H,1,6,8,10-11H2,2-4H3
InChIKeyAWVYUGAKESOVJM-UHFFFAOYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,7-dimethyl-1-prop-2-enoxyocta-2,6-diene?
The IUPAC name of 3,7-dimethyl-1-prop-2-enoxyocta-2,6-diene (CID 534973) is 3,7-dimethyl-1-prop-2-enoxyocta-2,6-diene.
What is the SMILES notation for 3,7-dimethyl-1-prop-2-enoxyocta-2,6-diene?
The canonical SMILES for 3,7-dimethyl-1-prop-2-enoxyocta-2,6-diene is C=CCOCC=C(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyl-1-prop-2-enoxyocta-2,6-diene?
The InChIKey is AWVYUGAKESOVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-5-10-14-11-9-13(4)8-6-7-12(2)3/h5,7,9H,1,6,8,10-11H2,2-4H3.
What are the key properties of 3,7-dimethyl-1-prop-2-enoxyocta-2,6-diene?
3,7-dimethyl-1-prop-2-enoxyocta-2,6-diene has a molecular weight of 194.32 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-prop-2-enoxyocta-2,6-diene is sourced from PubChem (CID 534973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).