12-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)dodecyl 2-methylprop-2-enoate

C22H36O4 — CID 151912614

IUPAC12-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCC1(O)C=CC=CC1O
InChIInChI=1S/C22H36O4/c1-19(2)21(24)26-18-14-10-8-6-4-3-5-7-9-12-16-22(25)17-13-11-15-20(22)23/h11,13,15,17,20,23,25H,1,3-10,12,14,16,18H2,2H3
InChIKeySVCCRESETNBJHV-UHFFFAOYSA-N
MW364.53 g/mol
LogP4.61
Rot. Bonds14

About 12-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)dodecyl 2-methylprop-2-enoate

12-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)dodecyl 2-methylprop-2-enoate (PubChem CID 151912614) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 12-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)dodecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name12-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)dodecyl 2-methylprop-2-enoate
PubChem CID151912614
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name12-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCC1(O)C=CC=CC1O
InChIInChI=1S/C22H36O4/c1-19(2)21(24)26-18-14-10-8-6-4-3-5-7-9-12-16-22(25)17-13-11-15-20(22)23/h11,13,15,17,20,23,25H,1,3-10,12,14,16,18H2,2H3
InChIKeySVCCRESETNBJHV-UHFFFAOYSA-N
XLogP4.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
10-trimethoxysilyldecyl 2-methylprop-2-enoate
CID 14325398
20-trifluorosilylicosyl 2-methylprop-2-enoate
CID 156681437
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
octatetracontyl 2-methylprop-2-enoate
CID 141233444
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate
CID 158199846

Frequently Asked Questions

What is the IUPAC name of 12-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)dodecyl 2-methylprop-2-enoate?
The IUPAC name of 12-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)dodecyl 2-methylprop-2-enoate (CID 151912614) is 12-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)dodecyl 2-methylprop-2-enoate.
What is the SMILES notation for 12-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)dodecyl 2-methylprop-2-enoate?
The canonical SMILES for 12-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)dodecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCCC1(O)C=CC=CC1O.
What is the InChIKey of 12-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)dodecyl 2-methylprop-2-enoate?
The InChIKey is SVCCRESETNBJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-19(2)21(24)26-18-14-10-8-6-4-3-5-7-9-12-16-22(25)17-13-11-15-20(22)23/h11,13,15,17,20,23,25H,1,3-10,12,14,16,18H2,2H3.
What are the key properties of 12-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)dodecyl 2-methylprop-2-enoate?
12-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)dodecyl 2-methylprop-2-enoate has a molecular weight of 364.53 g/mol, XLogP of 4.61, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)dodecyl 2-methylprop-2-enoate is sourced from PubChem (CID 151912614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).