hept-2-ynyl hexanoate

C13H22O2 — CID 175496353

IUPAChept-2-ynyl hexanoate
SMILESCCCCC#CCOC(=O)CCCCC
InChIInChI=1S/C13H22O2/c1-3-5-7-8-10-12-15-13(14)11-9-6-4-2/h3-7,9,11-12H2,1-2H3
InChIKeyYKGPXSIVPXJRLR-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.30
Rot. Bonds7

About hept-2-ynyl hexanoate

hept-2-ynyl hexanoate (PubChem CID 175496353) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is hept-2-ynyl hexanoate.

Molecular Properties

Compound Namehept-2-ynyl hexanoate
PubChem CID175496353
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namehept-2-ynyl hexanoate
SMILESCCCCC#CCOC(=O)CCCCC
InChIInChI=1S/C13H22O2/c1-3-5-7-8-10-12-15-13(14)11-9-6-4-2/h3-7,9,11-12H2,1-2H3
InChIKeyYKGPXSIVPXJRLR-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hex-2-ynyl octanoate
CID 175943917
non-2-ynyl 8-(2-hydroxyethylamino)octanoate
CID 164552768
1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate
CID 91694804
ethyl undec-5-ynoate
CID 135056494
oct-3-ynyl pentanoate
CID 175496394
oct-2-ynyl 3-oxobutanoate
CID 10330750
3-octanoyloxyprop-2-ynyl octanoate
CID 88686689
6-hydroxyhexa-2,4-diynyl heptadecanoate
CID 13262583
5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate
CID 91706986
1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate
CID 91698270
4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate
CID 91702016
5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate
CID 91706687

Frequently Asked Questions

What is the IUPAC name of hept-2-ynyl hexanoate?
The IUPAC name of hept-2-ynyl hexanoate (CID 175496353) is hept-2-ynyl hexanoate.
What is the SMILES notation for hept-2-ynyl hexanoate?
The canonical SMILES for hept-2-ynyl hexanoate is CCCCC#CCOC(=O)CCCCC.
What is the InChIKey of hept-2-ynyl hexanoate?
The InChIKey is YKGPXSIVPXJRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-7-8-10-12-15-13(14)11-9-6-4-2/h3-7,9,11-12H2,1-2H3.
What are the key properties of hept-2-ynyl hexanoate?
hept-2-ynyl hexanoate has a molecular weight of 210.32 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-2-ynyl hexanoate is sourced from PubChem (CID 175496353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).