[1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone

C30H32O6 — CID 68509388

IUPAC[1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone
SMILESC=CCCCOc1ccc(C(=O)C2(O)C=CC(O)(C(=O)c3ccc(OCCCC=C)cc3)C=C2)cc1
InChIInChI=1S/C30H32O6/c1-3-5-7-21-35-25-13-9-23(10-14-25)27(31)29(33)17-19-30(34,20-18-29)28(32)24-11-15-26(16-12-24)36-22-8-6-4-2/h3-4,9-20,33-34H,1-2,5-8,21-22H2
InChIKeySIHMJDHZARYPPV-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.03
Rot. Bonds14

About [1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone

[1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone (PubChem CID 68509388) has the molecular formula C30H32O6 and a molecular weight of 488.58 g/mol. Its IUPAC name is [1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone.

Molecular Properties

Compound Name[1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone
PubChem CID68509388
Molecular FormulaC30H32O6
Molecular Weight488.58 g/mol
Exact Mass488.22
IUPAC Name[1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone
SMILESC=CCCCOc1ccc(C(=O)C2(O)C=CC(O)(C(=O)c3ccc(OCCCC=C)cc3)C=C2)cc1
InChIInChI=1S/C30H32O6/c1-3-5-7-21-35-25-13-9-23(10-14-25)27(31)29(33)17-19-30(34,20-18-29)28(32)24-11-15-26(16-12-24)36-22-8-6-4-2/h3-4,9-20,33-34H,1-2,5-8,21-22H2
InChIKeySIHMJDHZARYPPV-UHFFFAOYSA-N
XLogP5.03
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-pent-4-enoxyphenyl)benzoic acid
CID 19419405
(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate
CID 86174635
4-undec-10-enoxybenzoate
CID 7009276
1-methoxy-4-(4-pent-4-enoxyphenoxy)benzene
CID 144875498
1-pent-4-enoxy-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 176899798
4-(2-pent-4-enoxyethoxy)benzohydrazide
CID 79114465
4-[(4-hex-5-enoxyphenyl)diazenyl]benzoic acid
CID 102225423
4-(8-but-3-enoxyoctoxy)benzoic acid
CID 19797910
phenyl 4-[(4-pent-4-enoxyphenyl)diazenyl]benzoate
CID 132515552
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529

Frequently Asked Questions

What is the IUPAC name of [1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone?
The IUPAC name of [1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone (CID 68509388) is [1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone.
What is the SMILES notation for [1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone?
The canonical SMILES for [1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone is C=CCCCOc1ccc(C(=O)C2(O)C=CC(O)(C(=O)c3ccc(OCCCC=C)cc3)C=C2)cc1.
What is the InChIKey of [1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone?
The InChIKey is SIHMJDHZARYPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O6/c1-3-5-7-21-35-25-13-9-23(10-14-25)27(31)29(33)17-19-30(34,20-18-29)28(32)24-11-15-26(16-12-24)36-22-8-6-4-2/h3-4,9-20,33-34H,1-2,5-8,21-22H2.
What are the key properties of [1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone?
[1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone has a molecular weight of 488.58 g/mol, XLogP of 5.03, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone is sourced from PubChem (CID 68509388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).