6-methyl-2-prop-2-ynoxyhepta-1,3,5-triene

C11H14O — CID 123593595

IUPAC6-methyl-2-prop-2-ynoxyhepta-1,3,5-triene
SMILESC#CCOC(=C)C=CC=C(C)C
InChIInChI=1S/C11H14O/c1-5-9-12-11(4)8-6-7-10(2)3/h1,6-8H,4,9H2,2-3H3
InChIKeySQPAYMLLSMQUJH-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.67
Rot. Bonds4

About 6-methyl-2-prop-2-ynoxyhepta-1,3,5-triene

6-methyl-2-prop-2-ynoxyhepta-1,3,5-triene (PubChem CID 123593595) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 6-methyl-2-prop-2-ynoxyhepta-1,3,5-triene.

Molecular Properties

Compound Name6-methyl-2-prop-2-ynoxyhepta-1,3,5-triene
PubChem CID123593595
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name6-methyl-2-prop-2-ynoxyhepta-1,3,5-triene
SMILESC#CCOC(=C)C=CC=C(C)C
InChIInChI=1S/C11H14O/c1-5-9-12-11(4)8-6-7-10(2)3/h1,6-8H,4,9H2,2-3H3
InChIKeySQPAYMLLSMQUJH-UHFFFAOYSA-N
XLogP2.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-ynoxyprop-1-ene
CID 15853200
(3Z)-2,6-dimethylhepta-1,3,5-triene
CID 96562826
(3Z)-2-bromo-6-methylhepta-1,3,5-triene
CID 118586502
methane;(4Z)-2-methyl-6-methylideneocta-2,4-diene
CID 145083529
ethane;(2Z,4E)-8-[(3Z)-hexa-1,3,5-trien-2-yl]oxy-5-methylocta-2,4-dien-6-yne
CID 143116902
ethyl (E)-3-prop-2-ynoxybut-2-enoate
CID 134974971
(4E)-2,7-dimethylocta-2,4,6-triene
CID 11116127
2-prop-2-ynoxycarbonyloxyethyl 2-methylprop-2-enoate
CID 19937714
prop-2-ynyl 2-trimethylsilylprop-2-enoate
CID 166451708
prop-2-ynyl (E)-pent-2-enoate
CID 131234881
prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate
CID 88841097
(4Z)-7-methyl-3-methylidene-N-prop-1-en-2-ylocta-4,6-dien-1-amine
CID 143998007

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-prop-2-ynoxyhepta-1,3,5-triene?
The IUPAC name of 6-methyl-2-prop-2-ynoxyhepta-1,3,5-triene (CID 123593595) is 6-methyl-2-prop-2-ynoxyhepta-1,3,5-triene.
What is the SMILES notation for 6-methyl-2-prop-2-ynoxyhepta-1,3,5-triene?
The canonical SMILES for 6-methyl-2-prop-2-ynoxyhepta-1,3,5-triene is C#CCOC(=C)C=CC=C(C)C.
What is the InChIKey of 6-methyl-2-prop-2-ynoxyhepta-1,3,5-triene?
The InChIKey is SQPAYMLLSMQUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-5-9-12-11(4)8-6-7-10(2)3/h1,6-8H,4,9H2,2-3H3.
What are the key properties of 6-methyl-2-prop-2-ynoxyhepta-1,3,5-triene?
6-methyl-2-prop-2-ynoxyhepta-1,3,5-triene has a molecular weight of 162.23 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-prop-2-ynoxyhepta-1,3,5-triene is sourced from PubChem (CID 123593595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).