ethane;prop-1-ene;2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

C33H60O2 — CID 155713412

IUPACethane;prop-1-ene;2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
SMILESC=CC.CC.Cc1c(O)cc2c(c1C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2
InChIInChI=1S/C28H48O2.C3H6.C2H6/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28;1-3-2;1-2/h19-22,29H,8-18H2,1-7H3;3H,1H2,2H3;1-2H3
InChIKeySZUNPNHSLNJKST-UHFFFAOYSA-N
MW488.84 g/mol
LogP10.75
Rot. Bonds12

About ethane;prop-1-ene;2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

ethane;prop-1-ene;2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (PubChem CID 155713412) has the molecular formula C33H60O2 and a molecular weight of 488.84 g/mol. Its IUPAC name is ethane;prop-1-ene;2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Nameethane;prop-1-ene;2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
PubChem CID155713412
Molecular FormulaC33H60O2
Molecular Weight488.84 g/mol
Exact Mass488.46
IUPAC Nameethane;prop-1-ene;2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
SMILESC=CC.CC.Cc1c(O)cc2c(c1C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2
InChIInChI=1S/C28H48O2.C3H6.C2H6/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28;1-3-2;1-2/h19-22,29H,8-18H2,1-7H3;3H,1H2,2H3;1-2H3
InChIKeySZUNPNHSLNJKST-UHFFFAOYSA-N
XLogP10.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.84
LogP ≤ 510.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;prop-1-ene;2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The IUPAC name of ethane;prop-1-ene;2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (CID 155713412) is ethane;prop-1-ene;2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.
What is the SMILES notation for ethane;prop-1-ene;2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The canonical SMILES for ethane;prop-1-ene;2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is C=CC.CC.Cc1c(O)cc2c(c1C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2.
What is the InChIKey of ethane;prop-1-ene;2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The InChIKey is SZUNPNHSLNJKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2.C3H6.C2H6/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28;1-3-2;1-2/h19-22,29H,8-18H2,1-7H3;3H,1H2,2H3;1-2H3.
What are the key properties of ethane;prop-1-ene;2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
ethane;prop-1-ene;2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol has a molecular weight of 488.84 g/mol, XLogP of 10.75, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;prop-1-ene;2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 155713412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).