(3Z)-2-methyl-5-(2-methylbutoxy)hexa-1,3,5-triene

C12H20O — CID 143084767

IUPAC(3Z)-2-methyl-5-(2-methylbutoxy)hexa-1,3,5-triene
SMILESC=C(C)/C=C\C(=C)OCC(C)CC
InChIInChI=1S/C12H20O/c1-6-11(4)9-13-12(5)8-7-10(2)3/h7-8,11H,2,5-6,9H2,1,3-4H3/b8-7-
InChIKeyRDXHMQOKXUYTRJ-FPLPWBNLSA-N
MW180.29 g/mol
LogP3.70
Rot. Bonds6

About (3Z)-2-methyl-5-(2-methylbutoxy)hexa-1,3,5-triene

(3Z)-2-methyl-5-(2-methylbutoxy)hexa-1,3,5-triene (PubChem CID 143084767) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (3Z)-2-methyl-5-(2-methylbutoxy)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3Z)-2-methyl-5-(2-methylbutoxy)hexa-1,3,5-triene
PubChem CID143084767
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(3Z)-2-methyl-5-(2-methylbutoxy)hexa-1,3,5-triene
SMILESC=C(C)/C=C\C(=C)OCC(C)CC
InChIInChI=1S/C12H20O/c1-6-11(4)9-13-12(5)8-7-10(2)3/h7-8,11H,2,5-6,9H2,1,3-4H3/b8-7-
InChIKeyRDXHMQOKXUYTRJ-FPLPWBNLSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.70
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

2-methyl-1-prop-1-en-2-yloxybutane
CID 123339026
2-methylbutyl acetate
CID 90958828
4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid
CID 87339303
methane;2-methylbutyl acetate
CID 160631044
2-methylbutyl 2-methylidenebutanoate
CID 57090354
(3E,6S,10S,14S)-2,6,10,14-tetramethylhexadeca-1,3-diene
CID 162845689
(3Z)-2,5-dimethylhexa-1,3,5-triene;ethane;propane
CID 144971150
[(2R)-2-methylbutyl] (Z)-2-methylbut-2-enoate
CID 92973620
ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol
CID 153333983
ethane;3-methylheptane;(3Z)-2,6,9-trimethyl-5-methylideneundeca-1,3-diene
CID 143901355
(3Z)-6,9-dimethyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxy-5-methylidenedeca-1,3-diene
CID 144754217
(3Z)-2-methyl-5-(3,3,3-trifluoropropoxy)hexa-1,3,5-triene
CID 143559913

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-methyl-5-(2-methylbutoxy)hexa-1,3,5-triene?
The IUPAC name of (3Z)-2-methyl-5-(2-methylbutoxy)hexa-1,3,5-triene (CID 143084767) is (3Z)-2-methyl-5-(2-methylbutoxy)hexa-1,3,5-triene.
What is the SMILES notation for (3Z)-2-methyl-5-(2-methylbutoxy)hexa-1,3,5-triene?
The canonical SMILES for (3Z)-2-methyl-5-(2-methylbutoxy)hexa-1,3,5-triene is C=C(C)/C=C\C(=C)OCC(C)CC.
What is the InChIKey of (3Z)-2-methyl-5-(2-methylbutoxy)hexa-1,3,5-triene?
The InChIKey is RDXHMQOKXUYTRJ-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H20O/c1-6-11(4)9-13-12(5)8-7-10(2)3/h7-8,11H,2,5-6,9H2,1,3-4H3/b8-7-.
What are the key properties of (3Z)-2-methyl-5-(2-methylbutoxy)hexa-1,3,5-triene?
(3Z)-2-methyl-5-(2-methylbutoxy)hexa-1,3,5-triene has a molecular weight of 180.29 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-methyl-5-(2-methylbutoxy)hexa-1,3,5-triene is sourced from PubChem (CID 143084767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).