(3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene

C9H14O — CID 142113111

IUPAC(3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene
SMILESC=C(/C=C\C(C)=C\C)OC
InChIInChI=1S/C9H14O/c1-5-8(2)6-7-9(3)10-4/h5-7H,3H2,1-2,4H3/b7-6-,8-5+
InChIKeyQBNYKVROTAKWNZ-WNXMRAAYSA-N
MW138.21 g/mol
LogP2.67
Rot. Bonds3

About (3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene

(3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene (PubChem CID 142113111) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene
PubChem CID142113111
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene
SMILESC=C(/C=C\C(C)=C\C)OC
InChIInChI=1S/C9H14O/c1-5-8(2)6-7-9(3)10-4/h5-7H,3H2,1-2,4H3/b7-6-,8-5+
InChIKeyQBNYKVROTAKWNZ-WNXMRAAYSA-N
XLogP2.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
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'}

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Related Compounds

ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene
CID 144626557
(3Z,5Z)-5-ethyl-2-methoxyhepta-1,3,5-triene
CID 142868554
ethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol
CID 143643726
2-chloro-5-methylhepta-1,3,5-triene
CID 123971323
ethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid
CID 170598218
ethane;(3Z,5Z)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-5-methylhepta-1,3,5-triene
CID 143933755
(3Z,7Z,9Z)-2,9-dimethyl-5,6-dimethylideneundeca-1,3,7,9-tetraene;ethane
CID 143933748
(2E,4Z,6E)-3-fluoro-6-methylocta-2,4,6-triene
CID 134192246
4-methoxy-2-methylpenta-2,4-dienal
CID 123705990
2,4-dimethoxypenta-1,3-diene
CID 90861204
[(Z)-1-(4-ethylphenyl)-4,5,5,5-tetrafluoropent-1-enyl]hydrazine;fluoromethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene
CID 142903426
(2E)-4-methoxypenta-2,4-dien-1-one;yttrium
CID 59884469

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene (CID 142113111) is (3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene is C=C(/C=C\C(C)=C\C)OC.
What is the InChIKey of (3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene?
The InChIKey is QBNYKVROTAKWNZ-WNXMRAAYSA-N. The full InChI is InChI=1S/C9H14O/c1-5-8(2)6-7-9(3)10-4/h5-7H,3H2,1-2,4H3/b7-6-,8-5+.
What are the key properties of (3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene?
(3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene has a molecular weight of 138.21 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene is sourced from PubChem (CID 142113111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).