(1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate

C16H26O2 — CID 164546613

IUPAC(1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1(CCCCC)CCC2CCCC21
InChIInChI=1S/C16H26O2/c1-3-5-6-11-16(18-15(17)4-2)12-10-13-8-7-9-14(13)16/h4,13-14H,2-3,5-12H2,1H3
InChIKeyOSGDZKNRUZALSG-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.24
Rot. Bonds6

About (1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate

(1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate (PubChem CID 164546613) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate
PubChem CID164546613
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1(CCCCC)CCC2CCCC21
InChIInChI=1S/C16H26O2/c1-3-5-6-11-16(18-15(17)4-2)12-10-13-8-7-9-14(13)16/h4,13-14H,2-3,5-12H2,1H3
InChIKeyOSGDZKNRUZALSG-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.24
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

(1-butyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl) 2-methylprop-2-enoate
CID 164546899
(1-butyl-2-methoxycyclohexyl) prop-2-enoate
CID 58734591
(1-methyl-4-pentyl-4-propylcyclohexyl) prop-2-enoate
CID 145215456
(1-pentylcyclobutyl)methyl prop-2-enoate
CID 141276106
(1-propylcyclononyl) prop-2-enoate
CID 141276110
(3-butoxy-1-methylcyclopentyl) prop-2-enoate
CID 58844093
(1-heptylcyclooctyl)methyl prop-2-enoate
CID 141276074
2-O-dodecyl 1-O-nonyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174499313
2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174485179
[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 138643060
1-O-nonyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174499286
1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174485167

Frequently Asked Questions

What is the IUPAC name of (1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate?
The IUPAC name of (1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate (CID 164546613) is (1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate.
What is the SMILES notation for (1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate?
The canonical SMILES for (1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate is C=CC(=O)OC1(CCCCC)CCC2CCCC21.
What is the InChIKey of (1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate?
The InChIKey is OSGDZKNRUZALSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-5-6-11-16(18-15(17)4-2)12-10-13-8-7-9-14(13)16/h4,13-14H,2-3,5-12H2,1H3.
What are the key properties of (1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate?
(1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate has a molecular weight of 250.38 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate is sourced from PubChem (CID 164546613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).