5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate

C16H26O2 — CID 123619501

IUPAC5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC1CC=CC(C)C1C
InChIInChI=1S/C16H26O2/c1-4-16(17)18-12-7-5-6-10-15-11-8-9-13(2)14(15)3/h4,8-9,13-15H,1,5-7,10-12H2,2-3H3
InChIKeyDLAFJYAKELZRJO-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.12
Rot. Bonds7

About 5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate

5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate (PubChem CID 123619501) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate.

Molecular Properties

Compound Name5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate
PubChem CID123619501
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC1CC=CC(C)C1C
InChIInChI=1S/C16H26O2/c1-4-16(17)18-12-7-5-6-10-15-11-8-9-13(2)14(15)3/h4,8-9,13-15H,1,5-7,10-12H2,2-3H3
InChIKeyDLAFJYAKELZRJO-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
azane;octyl prop-2-enoate
CID 175482602
2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate
CID 88999360
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
decyl prop-2-enoate
CID 162172023

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate?
The IUPAC name of 5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate (CID 123619501) is 5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate.
What is the SMILES notation for 5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate?
The canonical SMILES for 5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate is C=CC(=O)OCCCCCC1CC=CC(C)C1C.
What is the InChIKey of 5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate?
The InChIKey is DLAFJYAKELZRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-4-16(17)18-12-7-5-6-10-15-11-8-9-13(2)14(15)3/h4,8-9,13-15H,1,5-7,10-12H2,2-3H3.
What are the key properties of 5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate?
5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate has a molecular weight of 250.38 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate is sourced from PubChem (CID 123619501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).