6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol

C21H30O2 — CID 521727

IUPAC6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCCC1CC2=C(c3cc(C)ccc3C(C)(C)O2)C(O)C1
InChIInChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-11,15,18,22H,5-8,12-13H2,1-4H3
InChIKeySJQJFSCMYCROHP-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.32
Rot. Bonds4

About 6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol

6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 521727) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol
PubChem CID521727
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCCC1CC2=C(c3cc(C)ccc3C(C)(C)O2)C(O)C1
InChIInChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-11,15,18,22H,5-8,12-13H2,1-4H3
InChIKeySJQJFSCMYCROHP-UHFFFAOYSA-N
XLogP5.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 46903507
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Frequently Asked Questions

What is the IUPAC name of 6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of 6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol (CID 521727) is 6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for 6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for 6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol is CCCCCC1CC2=C(c3cc(C)ccc3C(C)(C)O2)C(O)C1.
What is the InChIKey of 6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is SJQJFSCMYCROHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-11,15,18,22H,5-8,12-13H2,1-4H3.
What are the key properties of 6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol?
6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 314.47 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 521727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).