2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol

C19H32O3 — CID 138602917

IUPAC2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol
SMILESC=C/C=C\C=C(/C=C)OCCC(C)(CC)OCCC(C)(C)O
InChIInChI=1S/C19H32O3/c1-7-10-11-12-17(8-2)21-15-14-19(6,9-3)22-16-13-18(4,5)20/h7-8,10-12,20H,1-2,9,13-16H2,3-6H3/b11-10-,17-12+
InChIKeyAMMQUSDKSKZKTB-WUSHYMHTSA-N
MW308.46 g/mol
LogP4.55
Rot. Bonds12

About 2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol

2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol (PubChem CID 138602917) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol.

Molecular Properties

Compound Name2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol
PubChem CID138602917
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol
SMILESC=C/C=C\C=C(/C=C)OCCC(C)(CC)OCCC(C)(C)O
InChIInChI=1S/C19H32O3/c1-7-10-11-12-17(8-2)21-15-14-19(6,9-3)22-16-13-18(4,5)20/h7-8,10-12,20H,1-2,9,13-16H2,3-6H3/b11-10-,17-12+
InChIKeyAMMQUSDKSKZKTB-WUSHYMHTSA-N
XLogP4.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol with MolForge

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Related Compounds

3-(3-ethoxy-3-methylpentoxy)-3-methylpentan-1-ol
CID 155151234
4-[3-(3-aminopropoxy)-3-methylpentoxy]-4-methylhexan-1-amine
CID 143332737
(3E,5Z)-3-butoxyhepta-1,3,5-triene
CID 142022135
4-(1-methoxy-3-methylpentan-3-yl)oxy-2-methylbutan-2-amine
CID 142600828
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyethanamine
CID 167017782
2-[3-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxybutoxy]propan-2-yl-[2-[3-methyl-3-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]oxybutoxy]propan-2-yl]phosphinic acid
CID 138624371
3-methyl-1-(3-methylpentan-3-yloxy)-3-(2-methylpropoxy)pentane
CID 89169879
2-methyl-4-pent-4-en-2-yloxybutan-2-ol
CID 534863
(3-ethoxy-3-methylpentyl) hydrogen carbonate
CID 161219559
(3-hydroxy-3-methylpentyl) prop-2-enoate
CID 54291142
1-(2-aminobut-3-en-2-yloxy)-3-methylpentan-3-ol
CID 89112922
3-[3-(3,3-diethylpentoxy)-3-methylpentoxy]-3-methyl-2-methylidenebutan-1-ol
CID 123788178

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol?
The IUPAC name of 2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol (CID 138602917) is 2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol.
What is the SMILES notation for 2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol?
The canonical SMILES for 2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol is C=C/C=C\C=C(/C=C)OCCC(C)(CC)OCCC(C)(C)O.
What is the InChIKey of 2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol?
The InChIKey is AMMQUSDKSKZKTB-WUSHYMHTSA-N. The full InChI is InChI=1S/C19H32O3/c1-7-10-11-12-17(8-2)21-15-14-19(6,9-3)22-16-13-18(4,5)20/h7-8,10-12,20H,1-2,9,13-16H2,3-6H3/b11-10-,17-12+.
What are the key properties of 2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol?
2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol has a molecular weight of 308.46 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol is sourced from PubChem (CID 138602917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).