2,2,3,3,4-pentaheptyl-4,4a-dihydrocyclopenta[b]pyran

C43H80O — CID 151139313

IUPAC2,2,3,3,4-pentaheptyl-4,4a-dihydrocyclopenta[b]pyran
SMILESCCCCCCCC1C2C=CC=C2OC(CCCCCCC)(CCCCCCC)C1(CCCCCCC)CCCCCCC
InChIInChI=1S/C43H80O/c1-6-11-16-21-26-33-40-39-32-31-34-41(39)44-43(37-29-24-19-14-9-4,38-30-25-20-15-10-5)42(40,35-27-22-17-12-7-2)36-28-23-18-13-8-3/h31-32,34,39-40H,6-30,33,35-38H2,1-5H3
InChIKeyMVVVBTZUEGPNHB-UHFFFAOYSA-N
MW613.11 g/mol
LogP15.23
Rot. Bonds30

About 2,2,3,3,4-pentaheptyl-4,4a-dihydrocyclopenta[b]pyran

2,2,3,3,4-pentaheptyl-4,4a-dihydrocyclopenta[b]pyran (PubChem CID 151139313) has the molecular formula C43H80O and a molecular weight of 613.11 g/mol. Its IUPAC name is 2,2,3,3,4-pentaheptyl-4,4a-dihydrocyclopenta[b]pyran.

Molecular Properties

Compound Name2,2,3,3,4-pentaheptyl-4,4a-dihydrocyclopenta[b]pyran
PubChem CID151139313
Molecular FormulaC43H80O
Molecular Weight613.11 g/mol
Exact Mass612.62
IUPAC Name2,2,3,3,4-pentaheptyl-4,4a-dihydrocyclopenta[b]pyran
SMILESCCCCCCCC1C2C=CC=C2OC(CCCCCCC)(CCCCCCC)C1(CCCCCCC)CCCCCCC
InChIInChI=1S/C43H80O/c1-6-11-16-21-26-33-40-39-32-31-34-41(39)44-43(37-29-24-19-14-9-4,38-30-25-20-15-10-5)42(40,35-27-22-17-12-7-2)36-28-23-18-13-8-3/h31-32,34,39-40H,6-30,33,35-38H2,1-5H3
InChIKeyMVVVBTZUEGPNHB-UHFFFAOYSA-N
XLogP15.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.11
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1,6-dioctadecylcyclohexa-2,4-dien-1-amine
CID 174642981
(2,2-dichloro-3-hexylcyclopropyl)benzene
CID 524146
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CID 101455167
3-methyl-7-pentylcyclohepta-1,3,5-triene
CID 142802346
4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
CID 102451290
5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene
CID 174623431
5,5-diheptyl-4,4-dimethyloxolan-2-one
CID 10781290
3-decyl-3-methyl-2-benzofuran-1-one
CID 139663911

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4-pentaheptyl-4,4a-dihydrocyclopenta[b]pyran?
The IUPAC name of 2,2,3,3,4-pentaheptyl-4,4a-dihydrocyclopenta[b]pyran (CID 151139313) is 2,2,3,3,4-pentaheptyl-4,4a-dihydrocyclopenta[b]pyran.
What is the SMILES notation for 2,2,3,3,4-pentaheptyl-4,4a-dihydrocyclopenta[b]pyran?
The canonical SMILES for 2,2,3,3,4-pentaheptyl-4,4a-dihydrocyclopenta[b]pyran is CCCCCCCC1C2C=CC=C2OC(CCCCCCC)(CCCCCCC)C1(CCCCCCC)CCCCCCC.
What is the InChIKey of 2,2,3,3,4-pentaheptyl-4,4a-dihydrocyclopenta[b]pyran?
The InChIKey is MVVVBTZUEGPNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H80O/c1-6-11-16-21-26-33-40-39-32-31-34-41(39)44-43(37-29-24-19-14-9-4,38-30-25-20-15-10-5)42(40,35-27-22-17-12-7-2)36-28-23-18-13-8-3/h31-32,34,39-40H,6-30,33,35-38H2,1-5H3.
What are the key properties of 2,2,3,3,4-pentaheptyl-4,4a-dihydrocyclopenta[b]pyran?
2,2,3,3,4-pentaheptyl-4,4a-dihydrocyclopenta[b]pyran has a molecular weight of 613.11 g/mol, XLogP of 15.23, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4-pentaheptyl-4,4a-dihydrocyclopenta[b]pyran is sourced from PubChem (CID 151139313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).