2,12-bis(prop-2-ynyl)cyclododecan-1-one

C18H26O — CID 15149364

IUPAC2,12-bis(prop-2-ynyl)cyclododecan-1-one
SMILESC#CCC1CCCCCCCCCC(CC#C)C1=O
InChIInChI=1S/C18H26O/c1-3-12-16-14-10-8-6-5-7-9-11-15-17(13-4-2)18(16)19/h1-2,16-17H,5-15H2
InChIKeyQPHHKWZZWDNUMB-UHFFFAOYSA-N
MW258.40 g/mol
LogP4.36
Rot. Bonds2

About 2,12-bis(prop-2-ynyl)cyclododecan-1-one

2,12-bis(prop-2-ynyl)cyclododecan-1-one (PubChem CID 15149364) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 2,12-bis(prop-2-ynyl)cyclododecan-1-one.

Molecular Properties

Compound Name2,12-bis(prop-2-ynyl)cyclododecan-1-one
PubChem CID15149364
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name2,12-bis(prop-2-ynyl)cyclododecan-1-one
SMILESC#CCC1CCCCCCCCCC(CC#C)C1=O
InChIInChI=1S/C18H26O/c1-3-12-16-14-10-8-6-5-7-9-11-15-17(13-4-2)18(16)19/h1-2,16-17H,5-15H2
InChIKeyQPHHKWZZWDNUMB-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,12-bis(prop-2-ynyl)cyclododecan-1-one?
The IUPAC name of 2,12-bis(prop-2-ynyl)cyclododecan-1-one (CID 15149364) is 2,12-bis(prop-2-ynyl)cyclododecan-1-one.
What is the SMILES notation for 2,12-bis(prop-2-ynyl)cyclododecan-1-one?
The canonical SMILES for 2,12-bis(prop-2-ynyl)cyclododecan-1-one is C#CCC1CCCCCCCCCC(CC#C)C1=O.
What is the InChIKey of 2,12-bis(prop-2-ynyl)cyclododecan-1-one?
The InChIKey is QPHHKWZZWDNUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-3-12-16-14-10-8-6-5-7-9-11-15-17(13-4-2)18(16)19/h1-2,16-17H,5-15H2.
What are the key properties of 2,12-bis(prop-2-ynyl)cyclododecan-1-one?
2,12-bis(prop-2-ynyl)cyclododecan-1-one has a molecular weight of 258.40 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(prop-2-ynyl)cyclododecan-1-one is sourced from PubChem (CID 15149364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).