2-(6-pentyloxan-2-yl)prop-2-enal

C13H22O2 — CID 142330840

IUPAC2-(6-pentyloxan-2-yl)prop-2-enal
SMILESC=C(C=O)C1CCCC(CCCCC)O1
InChIInChI=1S/C13H22O2/c1-3-4-5-7-12-8-6-9-13(15-12)11(2)10-14/h10,12-13H,2-9H2,1H3
InChIKeyKMZMHNZBZLDODJ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.26
Rot. Bonds6

About 2-(6-pentyloxan-2-yl)prop-2-enal

2-(6-pentyloxan-2-yl)prop-2-enal (PubChem CID 142330840) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(6-pentyloxan-2-yl)prop-2-enal.

Molecular Properties

Compound Name2-(6-pentyloxan-2-yl)prop-2-enal
PubChem CID142330840
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-(6-pentyloxan-2-yl)prop-2-enal
SMILESC=C(C=O)C1CCCC(CCCCC)O1
InChIInChI=1S/C13H22O2/c1-3-4-5-7-12-8-6-9-13(15-12)11(2)10-14/h10,12-13H,2-9H2,1H3
InChIKeyKMZMHNZBZLDODJ-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Butyl-2,2-dimethyl-5-methylideneoxan-4-one
CID 11183194
Octanoic acid, 3-(acetyloxy)-2-methylene-, methyl ester
CID 11458828
Undecanoic acid, 3-(acetyloxy)-2-methylene-, methyl ester
CID 11737315
2-(3-Methylideneoxan-2-yl)acetaldehyde
CID 130026303
2-[(2R,6S)-6-ethenyl-4-methylideneoxan-2-yl]acetaldehyde
CID 130765397
6-Heptyl-3-methylideneoxan-2-one
CID 12841796
Cyclohexyl 2-methylideneoctanoate
CID 69779742
Methyl 2-(oxan-2-yl)prop-2-enoate
CID 89810885
3-Methyl-1-(oxan-2-yl)but-3-en-2-one
CID 104249808
CID 173400543
CID 173400543
6-Hexyl-3-methylideneoxan-2-one
CID 9990273
2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enal
CID 10527015

Frequently Asked Questions

What is the IUPAC name of 2-(6-pentyloxan-2-yl)prop-2-enal?
The IUPAC name of 2-(6-pentyloxan-2-yl)prop-2-enal (CID 142330840) is 2-(6-pentyloxan-2-yl)prop-2-enal.
What is the SMILES notation for 2-(6-pentyloxan-2-yl)prop-2-enal?
The canonical SMILES for 2-(6-pentyloxan-2-yl)prop-2-enal is C=C(C=O)C1CCCC(CCCCC)O1.
What is the InChIKey of 2-(6-pentyloxan-2-yl)prop-2-enal?
The InChIKey is KMZMHNZBZLDODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-7-12-8-6-9-13(15-12)11(2)10-14/h10,12-13H,2-9H2,1H3.
What are the key properties of 2-(6-pentyloxan-2-yl)prop-2-enal?
2-(6-pentyloxan-2-yl)prop-2-enal has a molecular weight of 210.32 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-pentyloxan-2-yl)prop-2-enal is sourced from PubChem (CID 142330840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).