methyl (2Z,4E)-5-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate

C19H24O4 — CID 176774595

IUPACmethyl (2Z,4E)-5-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@@]1(O)C2C=CC=CC2C(=O)CC1(C)C
InChIInChI=1S/C19H24O4/c1-13(11-17(21)23-4)9-10-19(22)15-8-6-5-7-14(15)16(20)12-18(19,2)3/h5-11,14-15,22H,12H2,1-4H3/b10-9+,13-11-/t14?,15?,19-/m1/s1
InChIKeyQPMVHLWZLSORCF-QFKWKTKQSA-N
MW316.40 g/mol
LogP2.75
Rot. Bonds3

About methyl (2Z,4E)-5-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate

methyl (2Z,4E)-5-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate (PubChem CID 176774595) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl (2Z,4E)-5-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-5-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate
PubChem CID176774595
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Namemethyl (2Z,4E)-5-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@@]1(O)C2C=CC=CC2C(=O)CC1(C)C
InChIInChI=1S/C19H24O4/c1-13(11-17(21)23-4)9-10-19(22)15-8-6-5-7-14(15)16(20)12-18(19,2)3/h5-11,14-15,22H,12H2,1-4H3/b10-9+,13-11-/t14?,15?,19-/m1/s1
InChIKeyQPMVHLWZLSORCF-QFKWKTKQSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2Z,4E)-5-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-5-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-5-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate (CID 176774595) is methyl (2Z,4E)-5-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-5-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-5-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate is COC(=O)/C=C(C)\C=C\[C@@]1(O)C2C=CC=CC2C(=O)CC1(C)C.
What is the InChIKey of methyl (2Z,4E)-5-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is QPMVHLWZLSORCF-QFKWKTKQSA-N. The full InChI is InChI=1S/C19H24O4/c1-13(11-17(21)23-4)9-10-19(22)15-8-6-5-7-14(15)16(20)12-18(19,2)3/h5-11,14-15,22H,12H2,1-4H3/b10-9+,13-11-/t14?,15?,19-/m1/s1.
What are the key properties of methyl (2Z,4E)-5-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate?
methyl (2Z,4E)-5-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 316.40 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-5-[(1R)-1-hydroxy-2,2-dimethyl-4-oxo-4a,8a-dihydro-3H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 176774595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).