hexa-1,5-dien-3-yl prop-2-ynoate

C9H10O2 — CID 10374605

IUPAChexa-1,5-dien-3-yl prop-2-ynoate
SMILESC#CC(=O)OC(C=C)CC=C
InChIInChI=1S/C9H10O2/c1-4-7-8(5-2)11-9(10)6-3/h3-5,8H,1-2,7H2
InChIKeyZYBMWHNOUZEBTE-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.29
Rot. Bonds4

About hexa-1,5-dien-3-yl prop-2-ynoate

hexa-1,5-dien-3-yl prop-2-ynoate (PubChem CID 10374605) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is hexa-1,5-dien-3-yl prop-2-ynoate.

Molecular Properties

Compound Namehexa-1,5-dien-3-yl prop-2-ynoate
PubChem CID10374605
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Namehexa-1,5-dien-3-yl prop-2-ynoate
SMILESC#CC(=O)OC(C=C)CC=C
InChIInChI=1S/C9H10O2/c1-4-7-8(5-2)11-9(10)6-3/h3-5,8H,1-2,7H2
InChIKeyZYBMWHNOUZEBTE-UHFFFAOYSA-N
XLogP1.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-hexa-1,5-dien-3-yloxyhexa-1,5-diene;hydrochloride
CID 174646215
5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate
CID 118472254
5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate
CID 91706687
hex-5-en-1-yn-3-yl N-tert-butylcarbamate
CID 174687513
2-prop-2-ynylpent-4-enamide
CID 173278593
hepta-1,6-dien-3-yl prop-2-enoate
CID 15319642
hepta-1,5-dien-4-yl 2-methylprop-2-enoate
CID 54100239
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
CID 58877383
CID 58877383
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
3-ethenylhex-5-en-2-one
CID 529432

Frequently Asked Questions

What is the IUPAC name of hexa-1,5-dien-3-yl prop-2-ynoate?
The IUPAC name of hexa-1,5-dien-3-yl prop-2-ynoate (CID 10374605) is hexa-1,5-dien-3-yl prop-2-ynoate.
What is the SMILES notation for hexa-1,5-dien-3-yl prop-2-ynoate?
The canonical SMILES for hexa-1,5-dien-3-yl prop-2-ynoate is C#CC(=O)OC(C=C)CC=C.
What is the InChIKey of hexa-1,5-dien-3-yl prop-2-ynoate?
The InChIKey is ZYBMWHNOUZEBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-4-7-8(5-2)11-9(10)6-3/h3-5,8H,1-2,7H2.
What are the key properties of hexa-1,5-dien-3-yl prop-2-ynoate?
hexa-1,5-dien-3-yl prop-2-ynoate has a molecular weight of 150.18 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,5-dien-3-yl prop-2-ynoate is sourced from PubChem (CID 10374605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).