4-heptan-4-yl-3,3,6-trimethyl-1H-isochromen-4-ol

C19H30O2 — CID 143203236

IUPAC4-heptan-4-yl-3,3,6-trimethyl-1H-isochromen-4-ol
SMILESCCCC(CCC)C1(O)c2cc(C)ccc2COC1(C)C
InChIInChI=1S/C19H30O2/c1-6-8-16(9-7-2)19(20)17-12-14(3)10-11-15(17)13-21-18(19,4)5/h10-12,16,20H,6-9,13H2,1-5H3
InChIKeyVVJPWQWQVBSWOZ-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.71
Rot. Bonds5

About 4-heptan-4-yl-3,3,6-trimethyl-1H-isochromen-4-ol

4-heptan-4-yl-3,3,6-trimethyl-1H-isochromen-4-ol (PubChem CID 143203236) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 4-heptan-4-yl-3,3,6-trimethyl-1H-isochromen-4-ol.

Molecular Properties

Compound Name4-heptan-4-yl-3,3,6-trimethyl-1H-isochromen-4-ol
PubChem CID143203236
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name4-heptan-4-yl-3,3,6-trimethyl-1H-isochromen-4-ol
SMILESCCCC(CCC)C1(O)c2cc(C)ccc2COC1(C)C
InChIInChI=1S/C19H30O2/c1-6-8-16(9-7-2)19(20)17-12-14(3)10-11-15(17)13-21-18(19,4)5/h10-12,16,20H,6-9,13H2,1-5H3
InChIKeyVVJPWQWQVBSWOZ-UHFFFAOYSA-N
XLogP4.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-heptan-4-yl-3,3,6-trimethyl-1H-isochromen-4-ol?
The IUPAC name of 4-heptan-4-yl-3,3,6-trimethyl-1H-isochromen-4-ol (CID 143203236) is 4-heptan-4-yl-3,3,6-trimethyl-1H-isochromen-4-ol.
What is the SMILES notation for 4-heptan-4-yl-3,3,6-trimethyl-1H-isochromen-4-ol?
The canonical SMILES for 4-heptan-4-yl-3,3,6-trimethyl-1H-isochromen-4-ol is CCCC(CCC)C1(O)c2cc(C)ccc2COC1(C)C.
What is the InChIKey of 4-heptan-4-yl-3,3,6-trimethyl-1H-isochromen-4-ol?
The InChIKey is VVJPWQWQVBSWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-6-8-16(9-7-2)19(20)17-12-14(3)10-11-15(17)13-21-18(19,4)5/h10-12,16,20H,6-9,13H2,1-5H3.
What are the key properties of 4-heptan-4-yl-3,3,6-trimethyl-1H-isochromen-4-ol?
4-heptan-4-yl-3,3,6-trimethyl-1H-isochromen-4-ol has a molecular weight of 290.45 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptan-4-yl-3,3,6-trimethyl-1H-isochromen-4-ol is sourced from PubChem (CID 143203236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).