4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one

C18H26O4 — CID 10780988

IUPAC4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C=C=CC[C@H](C)CCC=C(C)C)C1=O
InChIInChI=1S/C18H26O4/c1-13(2)9-8-11-14(3)10-6-7-12-18(20)16(19)15(21-4)17(18)22-5/h6,9,12,14,20H,8,10-11H2,1-5H3/t7?,14-,18?/m0/s1
InChIKeyWHMIMAHDJCCZMC-GYBJQNDWSA-N
MW306.40 g/mol
LogP3.29
Rot. Bonds8

About 4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one

4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one (PubChem CID 10780988) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
PubChem CID10780988
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C=C=CC[C@H](C)CCC=C(C)C)C1=O
InChIInChI=1S/C18H26O4/c1-13(2)9-8-11-14(3)10-6-7-12-18(20)16(19)15(21-4)17(18)22-5/h6,9,12,14,20H,8,10-11H2,1-5H3/t7?,14-,18?/m0/s1
InChIKeyWHMIMAHDJCCZMC-GYBJQNDWSA-N
XLogP3.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-Diethoxy-4-hydroxy-4-(2-methylallyl)cyclobut-2-en-1-one
CID 394535
4-Hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593188
4-[(5R)-5,9-dimethyl-3-trimethylsilyldec-8-en-1-ynyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 10643394
4-Hydroxy-4-(2-methylprop-1-enyl)-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10682370
4-[(1E)-5,9-dimethyldeca-1,8-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10713836
4-Hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one
CID 15004570
4-Ethenyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 15686145
4-Hydroxy-2,3-dimethoxy-4-(2-methylprop-1-enyl)cyclobut-2-en-1-one
CID 102153611
4-hydroxy-2,3-dimethoxy-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one
CID 131846113
4-Hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one
CID 132564797

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The IUPAC name of 4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one (CID 10780988) is 4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one.
What is the SMILES notation for 4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The canonical SMILES for 4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one is COC1=C(OC)C(O)(C=C=CC[C@H](C)CCC=C(C)C)C1=O.
What is the InChIKey of 4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The InChIKey is WHMIMAHDJCCZMC-GYBJQNDWSA-N. The full InChI is InChI=1S/C18H26O4/c1-13(2)9-8-11-14(3)10-6-7-12-18(20)16(19)15(21-4)17(18)22-5/h6,9,12,14,20H,8,10-11H2,1-5H3/t7?,14-,18?/m0/s1.
What are the key properties of 4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one has a molecular weight of 306.40 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 10780988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).