(5,5-dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate

C19H30O2 — CID 175426958

IUPAC(5,5-dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1=CC=CC(CCCCC)(CCCCC)C1
InChIInChI=1S/C19H30O2/c1-4-7-9-13-19(14-10-8-5-2)15-11-12-17(16-19)21-18(20)6-3/h6,11-12,15H,3-5,7-10,13-14,16H2,1-2H3
InChIKeyGEMRMQFFXHNRDH-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.71
Rot. Bonds10

About (5,5-dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate

(5,5-dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate (PubChem CID 175426958) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (5,5-dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(5,5-dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate
PubChem CID175426958
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(5,5-dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1=CC=CC(CCCCC)(CCCCC)C1
InChIInChI=1S/C19H30O2/c1-4-7-9-13-19(14-10-8-5-2)15-11-12-17(16-19)21-18(20)6-3/h6,11-12,15H,3-5,7-10,13-14,16H2,1-2H3
InChIKeyGEMRMQFFXHNRDH-UHFFFAOYSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-Hydroxy-6-(2-methyldecyl)-pyran-2-one
CID 91825618
4-hydroxy-6-((1-butyl)heptyl)-2H-pyran-2-one
CID 54693756
Fupyrone B
CID 170988542
4-Methoxy-6-((1-butyl)heptyl)-2H-pyran-2-one
CID 146214
(5Z)-4-methyl-5-[(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]furan-2-one
CID 21678240
6-Undecylpyran-2-one
CID 14827366
[(2Z)-2-[2-(2-fluoroprop-2-enoyloxy)prop-2-enylidene]-3,3-dimethyl-1-methylidene-6,7-dihydroinden-5-yl] 2-fluoroprop-2-enoate
CID 144088635
Methyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate
CID 91544285
12-Hydroxyretinoic acid gamma-lactone
CID 6441318
4-Methyl-6-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2H-pyran-2-one
CID 54607778
5-(2,4-dimethylheptanyl)-3-methyl-2H-pyran-2-one, diastereomer 1
CID 91750803
5-(2,5-dimethylheptanyl)-3-methyl-2H-pyran-2-one, diastereomer 1
CID 91750804

Frequently Asked Questions

What is the IUPAC name of (5,5-dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate?
The IUPAC name of (5,5-dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate (CID 175426958) is (5,5-dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate.
What is the SMILES notation for (5,5-dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate?
The canonical SMILES for (5,5-dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate is C=CC(=O)OC1=CC=CC(CCCCC)(CCCCC)C1.
What is the InChIKey of (5,5-dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate?
The InChIKey is GEMRMQFFXHNRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-4-7-9-13-19(14-10-8-5-2)15-11-12-17(16-19)21-18(20)6-3/h6,11-12,15H,3-5,7-10,13-14,16H2,1-2H3.
What are the key properties of (5,5-dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate?
(5,5-dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate has a molecular weight of 290.45 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate is sourced from PubChem (CID 175426958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).