ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol

C12H22O2 — CID 153333983

IUPACethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol
SMILESC=C(C)/C=C\C(=C)OCCCO.CC
InChIInChI=1S/C10H16O2.C2H6/c1-9(2)5-6-10(3)12-8-4-7-11;1-2/h5-6,11H,1,3-4,7-8H2,2H3;1-2H3/b6-5-;
InChIKeyPYKUIHKWJROASY-YSMBQZINSA-N
MW198.31 g/mol
LogP3.06
Rot. Bonds6

About ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol

ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol (PubChem CID 153333983) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol.

Molecular Properties

Compound Nameethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol
PubChem CID153333983
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol
SMILESC=C(C)/C=C\C(=C)OCCCO.CC
InChIInChI=1S/C10H16O2.C2H6/c1-9(2)5-6-10(3)12-8-4-7-11;1-2/h5-6,11H,1,3-4,7-8H2,2H3;1-2H3/b6-5-;
InChIKeyPYKUIHKWJROASY-YSMBQZINSA-N
XLogP3.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3Z)-penta-1,3-dien-2-yl]oxypropan-1-ol
CID 177319356
(3Z)-2-methyl-5-(3,3,3-trifluoropropoxy)hexa-1,3,5-triene
CID 143559913
ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene
CID 144626557
2-[methyl-[2-[methyl-[3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropyl]amino]ethyl]amino]ethanone;ruthenium(1+)
CID 171071118
(3Z)-2,5-dimethylhexa-1,3,5-triene;ethane;propane
CID 144971150
ethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropan-1-ol;(5Z)-N-methyl-4-methylideneocta-5,7-dienamide
CID 142368602
(3Z)-2-methyl-5-(2-methylbutoxy)hexa-1,3,5-triene
CID 143084767
ethane;(3Z)-2-[(3Z)-hexa-1,3-dien-2-yl]oxy-5-methylhexa-1,3,5-triene
CID 143724412
acetyl acetate;3-hydroxypropyl prop-2-enoate
CID 146356068
(3Z)-2-chloro-5-propoxyhexa-1,3,5-triene;ethane
CID 145103825
3-(3-hydroxypropoxy)but-3-en-2-ol
CID 118899612
(3Z)-2-butoxyhexa-1,3,5-triene
CID 142368588

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol?
The IUPAC name of ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol (CID 153333983) is ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol.
What is the SMILES notation for ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol?
The canonical SMILES for ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol is C=C(C)/C=C\C(=C)OCCCO.CC.
What is the InChIKey of ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol?
The InChIKey is PYKUIHKWJROASY-YSMBQZINSA-N. The full InChI is InChI=1S/C10H16O2.C2H6/c1-9(2)5-6-10(3)12-8-4-7-11;1-2/h5-6,11H,1,3-4,7-8H2,2H3;1-2H3/b6-5-;.
What are the key properties of ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol?
ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol has a molecular weight of 198.31 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol is sourced from PubChem (CID 153333983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).