(3E,5Z)-4-(2-methylbutoxymethyl)hepta-1,3,5-triene

C13H22O — CID 143465864

IUPAC(3E,5Z)-4-(2-methylbutoxymethyl)hepta-1,3,5-triene
SMILESC=C/C=C(\C=C/C)COCC(C)CC
InChIInChI=1S/C13H22O/c1-5-8-13(9-6-2)11-14-10-12(4)7-3/h5-6,8-9,12H,1,7,10-11H2,2-4H3/b9-6-,13-8+
InChIKeyQYSXHXNCSVFTCG-CMLKFSTMSA-N
MW194.32 g/mol
LogP3.74
Rot. Bonds7

About (3E,5Z)-4-(2-methylbutoxymethyl)hepta-1,3,5-triene

(3E,5Z)-4-(2-methylbutoxymethyl)hepta-1,3,5-triene (PubChem CID 143465864) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (3E,5Z)-4-(2-methylbutoxymethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-4-(2-methylbutoxymethyl)hepta-1,3,5-triene
PubChem CID143465864
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(3E,5Z)-4-(2-methylbutoxymethyl)hepta-1,3,5-triene
SMILESC=C/C=C(\C=C/C)COCC(C)CC
InChIInChI=1S/C13H22O/c1-5-8-13(9-6-2)11-14-10-12(4)7-3/h5-6,8-9,12H,1,7,10-11H2,2-4H3/b9-6-,13-8+
InChIKeyQYSXHXNCSVFTCG-CMLKFSTMSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z)-4-(hex-5-enoxymethyl)hepta-1,3,5-triene
CID 143973281
(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine
CID 142416961
2-methyl-1-(2-methylbutoxy)butane
CID 4584641
N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]prop-2-en-1-imine
CID 143612391
(3E)-3-(ethoxymethyl)hexa-1,3,5-triene
CID 87413665
(3Z)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-amine
CID 134516324
ethane;(3Z)-4-[(Z)-prop-1-enyl]octa-1,3-diene
CID 142022123
[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] 2,2-dimethylpentanoate
CID 167457849
N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanimine
CID 142294235
N-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanimine
CID 166868320
methane;3-methylundecane;(3E)-1,1,1-trifluoro-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-ol
CID 143695948
acetylene;1-[(Z,2E)-2-ethylidenepent-3-enoxy]pentan-2-ol
CID 143642417

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-(2-methylbutoxymethyl)hepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-4-(2-methylbutoxymethyl)hepta-1,3,5-triene (CID 143465864) is (3E,5Z)-4-(2-methylbutoxymethyl)hepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-4-(2-methylbutoxymethyl)hepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-4-(2-methylbutoxymethyl)hepta-1,3,5-triene is C=C/C=C(\C=C/C)COCC(C)CC.
What is the InChIKey of (3E,5Z)-4-(2-methylbutoxymethyl)hepta-1,3,5-triene?
The InChIKey is QYSXHXNCSVFTCG-CMLKFSTMSA-N. The full InChI is InChI=1S/C13H22O/c1-5-8-13(9-6-2)11-14-10-12(4)7-3/h5-6,8-9,12H,1,7,10-11H2,2-4H3/b9-6-,13-8+.
What are the key properties of (3E,5Z)-4-(2-methylbutoxymethyl)hepta-1,3,5-triene?
(3E,5Z)-4-(2-methylbutoxymethyl)hepta-1,3,5-triene has a molecular weight of 194.32 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-(2-methylbutoxymethyl)hepta-1,3,5-triene is sourced from PubChem (CID 143465864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).