hexyl prop-2-ynyl carbonate

C10H16O3 — CID 22074798

IUPAChexyl prop-2-ynyl carbonate
SMILESC#CCOC(=O)OCCCCCC
InChIInChI=1S/C10H16O3/c1-3-5-6-7-9-13-10(11)12-8-4-2/h2H,3,5-9H2,1H3
InChIKeyPRSDDWYYORXMFH-UHFFFAOYSA-N
MW184.23 g/mol
LogP2.35
Rot. Bonds6

About hexyl prop-2-ynyl carbonate

hexyl prop-2-ynyl carbonate (PubChem CID 22074798) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is hexyl prop-2-ynyl carbonate.

Molecular Properties

Compound Namehexyl prop-2-ynyl carbonate
PubChem CID22074798
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namehexyl prop-2-ynyl carbonate
SMILESC#CCOC(=O)OCCCCCC
InChIInChI=1S/C10H16O3/c1-3-5-6-7-9-13-10(11)12-8-4-2/h2H,3,5-9H2,1H3
InChIKeyPRSDDWYYORXMFH-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
azane;dioctyl carbonate
CID 174626203
1-O-nonyl 4-O-prop-2-ynyl (E)-but-2-enedioate
CID 91701223
1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate
CID 91698197
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576
ethyl heptadecyl carbonate
CID 6421524
ethyl tetradecyl carbonate
CID 6421505
chloro hexyl carbonate
CID 90046740

Frequently Asked Questions

What is the IUPAC name of hexyl prop-2-ynyl carbonate?
The IUPAC name of hexyl prop-2-ynyl carbonate (CID 22074798) is hexyl prop-2-ynyl carbonate.
What is the SMILES notation for hexyl prop-2-ynyl carbonate?
The canonical SMILES for hexyl prop-2-ynyl carbonate is C#CCOC(=O)OCCCCCC.
What is the InChIKey of hexyl prop-2-ynyl carbonate?
The InChIKey is PRSDDWYYORXMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-5-6-7-9-13-10(11)12-8-4-2/h2H,3,5-9H2,1H3.
What are the key properties of hexyl prop-2-ynyl carbonate?
hexyl prop-2-ynyl carbonate has a molecular weight of 184.23 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl prop-2-ynyl carbonate is sourced from PubChem (CID 22074798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).