13-prop-2-ynylheptacosane

C30H58 — CID 170549839

IUPAC13-prop-2-ynylheptacosane
SMILESC#CCC(CCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C30H58/c1-4-7-9-11-13-15-17-18-20-22-24-26-29-30(27-6-3)28-25-23-21-19-16-14-12-10-8-5-2/h3,30H,4-5,7-29H2,1-2H3
InChIKeyOBTNFINFPPGTRE-UHFFFAOYSA-N
MW418.79 g/mol
LogP11.03
Rot. Bonds25

About 13-prop-2-ynylheptacosane

13-prop-2-ynylheptacosane (PubChem CID 170549839) has the molecular formula C30H58 and a molecular weight of 418.79 g/mol. Its IUPAC name is 13-prop-2-ynylheptacosane.

Molecular Properties

Compound Name13-prop-2-ynylheptacosane
PubChem CID170549839
Molecular FormulaC30H58
Molecular Weight418.79 g/mol
Exact Mass418.45
IUPAC Name13-prop-2-ynylheptacosane
SMILESC#CCC(CCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C30H58/c1-4-7-9-11-13-15-17-18-20-22-24-26-29-30(27-6-3)28-25-23-21-19-16-14-12-10-8-5-2/h3,30H,4-5,7-29H2,1-2H3
InChIKeyOBTNFINFPPGTRE-UHFFFAOYSA-N
XLogP11.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.79
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

6,34-bis(prop-2-ynyl)hentetracontane
CID 123247055
3-hexylnonanenitrile
CID 174880695
4-methylnon-1-yne
CID 20743131
20,26-di(heptadecyl)pentatetracontane
CID 102213068
7-pentylpentacosane
CID 91214353
6-pentyldocosane
CID 90762104
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833
9-octyloctadecane
CID 54267850
8-pentylheptadecane
CID 90754347
7-pentylheptadecane
CID 528528

Frequently Asked Questions

What is the IUPAC name of 13-prop-2-ynylheptacosane?
The IUPAC name of 13-prop-2-ynylheptacosane (CID 170549839) is 13-prop-2-ynylheptacosane.
What is the SMILES notation for 13-prop-2-ynylheptacosane?
The canonical SMILES for 13-prop-2-ynylheptacosane is C#CCC(CCCCCCCCCCCC)CCCCCCCCCCCCCC.
What is the InChIKey of 13-prop-2-ynylheptacosane?
The InChIKey is OBTNFINFPPGTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58/c1-4-7-9-11-13-15-17-18-20-22-24-26-29-30(27-6-3)28-25-23-21-19-16-14-12-10-8-5-2/h3,30H,4-5,7-29H2,1-2H3.
What are the key properties of 13-prop-2-ynylheptacosane?
13-prop-2-ynylheptacosane has a molecular weight of 418.79 g/mol, XLogP of 11.03, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-prop-2-ynylheptacosane is sourced from PubChem (CID 170549839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).