(2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one

C24H38O3 — CID 90877865

IUPAC(2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one
SMILESCCC/C(C(=O)C1=CC=C(C)CC1)=C(C)/C=C\C(CC)C(O)OC(C)(C)C
InChIInChI=1S/C24H38O3/c1-8-10-21(22(25)20-14-11-17(3)12-15-20)18(4)13-16-19(9-2)23(26)27-24(5,6)7/h11,13-14,16,19,23,26H,8-10,12,15H2,1-7H3/b16-13-,21-18-
InChIKeyXHYJWZMCUZVGLY-JIZUXXPMSA-N
MW374.57 g/mol
LogP6.05
Rot. Bonds9

About (2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one

(2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one (PubChem CID 90877865) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one.

Molecular Properties

Compound Name(2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one
PubChem CID90877865
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name(2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one
SMILESCCC/C(C(=O)C1=CC=C(C)CC1)=C(C)/C=C\C(CC)C(O)OC(C)(C)C
InChIInChI=1S/C24H38O3/c1-8-10-21(22(25)20-14-11-17(3)12-15-20)18(4)13-16-19(9-2)23(26)27-24(5,6)7/h11,13-14,16,19,23,26H,8-10,12,15H2,1-7H3/b16-13-,21-18-
InChIKeyXHYJWZMCUZVGLY-JIZUXXPMSA-N
XLogP6.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[4-[hydroxy(propan-2-yloxy)methyl]cyclohexa-1,5-dien-1-yl]-6,9-dimethylideneundec-7-en-5-one
CID 144027245
1-[3,5-Di(propan-2-yl)cyclohexa-1,3-dien-1-yl]ethanone;1-propoxypropan-1-ol
CID 144517640
(E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one
CID 15059852

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one?
The IUPAC name of (2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one (CID 90877865) is (2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one.
What is the SMILES notation for (2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one?
The canonical SMILES for (2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one is CCC/C(C(=O)C1=CC=C(C)CC1)=C(C)/C=C\C(CC)C(O)OC(C)(C)C.
What is the InChIKey of (2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one?
The InChIKey is XHYJWZMCUZVGLY-JIZUXXPMSA-N. The full InChI is InChI=1S/C24H38O3/c1-8-10-21(22(25)20-14-11-17(3)12-15-20)18(4)13-16-19(9-2)23(26)27-24(5,6)7/h11,13-14,16,19,23,26H,8-10,12,15H2,1-7H3/b16-13-,21-18-.
What are the key properties of (2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one?
(2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one has a molecular weight of 374.57 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one is sourced from PubChem (CID 90877865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).