6,6-bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid

C17H24O4 — CID 151936738

IUPAC6,6-bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)=CCOC1(OCC=C(C)C)C=CC=CC1C(=O)O
InChIInChI=1S/C17H24O4/c1-13(2)8-11-20-17(21-12-9-14(3)4)10-6-5-7-15(17)16(18)19/h5-10,15H,11-12H2,1-4H3,(H,18,19)
InChIKeySZYJFXQDQKSGHZ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.48
Rot. Bonds7

About 6,6-bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid

6,6-bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 151936738) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 6,6-bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6,6-bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID151936738
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name6,6-bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)=CCOC1(OCC=C(C)C)C=CC=CC1C(=O)O
InChIInChI=1S/C17H24O4/c1-13(2)8-11-20-17(21-12-9-14(3)4)10-6-5-7-15(17)16(18)19/h5-10,15H,11-12H2,1-4H3,(H,18,19)
InChIKeySZYJFXQDQKSGHZ-UHFFFAOYSA-N
XLogP3.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.48
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Biselyngbyolide B
CID 76900277
(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-18-[(Z)-3-hydroxy-2-methylprop-1-enyl]-8-methoxy-9,11-dimethyl-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one
CID 145970082
(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-11-methyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one
CID 177651160
(4S,5E,8S,9E,11S,13E,15E,18S)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one
CID 177651421
(4S,5E,8S,9E,11S,13E,15E,18R)-4,8-dihydroxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one
CID 177651865
(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(Z)-2-methylhex-1-enyl]-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one
CID 177651975
(6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 141100596
(4S,8S,11S,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one
CID 172015249
6-Hydroxy-6-(2-methylprop-2-enoyloxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 17775074
Ethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 23047229
6-Acetyloxy-3-chloro-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 66657152
6-Methyl-6-(1-prop-2-enoyloxybutoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 66965503

Frequently Asked Questions

What is the IUPAC name of 6,6-bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6,6-bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid (CID 151936738) is 6,6-bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6,6-bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6,6-bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid is CC(C)=CCOC1(OCC=C(C)C)C=CC=CC1C(=O)O.
What is the InChIKey of 6,6-bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is SZYJFXQDQKSGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-13(2)8-11-20-17(21-12-9-14(3)4)10-6-5-7-15(17)16(18)19/h5-10,15H,11-12H2,1-4H3,(H,18,19).
What are the key properties of 6,6-bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid?
6,6-bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 292.38 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 151936738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).