2,2,3-trimethyl-4-(2-methylprop-1-enyl)-8-pentyl-5H-1-benzoxepin-6-ol

C22H32O2 — CID 131983359

IUPAC2,2,3-trimethyl-4-(2-methylprop-1-enyl)-8-pentyl-5H-1-benzoxepin-6-ol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)C(C)=C(C=C(C)C)C2
InChIInChI=1S/C22H32O2/c1-7-8-9-10-17-12-20(23)19-14-18(11-15(2)3)16(4)22(5,6)24-21(19)13-17/h11-13,23H,7-10,14H2,1-6H3
InChIKeyLVDCWLMMXFZPCK-UHFFFAOYSA-N
MW328.50 g/mol
LogP6.12
Rot. Bonds5

About 2,2,3-trimethyl-4-(2-methylprop-1-enyl)-8-pentyl-5H-1-benzoxepin-6-ol

2,2,3-trimethyl-4-(2-methylprop-1-enyl)-8-pentyl-5H-1-benzoxepin-6-ol (PubChem CID 131983359) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 2,2,3-trimethyl-4-(2-methylprop-1-enyl)-8-pentyl-5H-1-benzoxepin-6-ol.

Molecular Properties

Compound Name2,2,3-trimethyl-4-(2-methylprop-1-enyl)-8-pentyl-5H-1-benzoxepin-6-ol
PubChem CID131983359
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name2,2,3-trimethyl-4-(2-methylprop-1-enyl)-8-pentyl-5H-1-benzoxepin-6-ol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)C(C)=C(C=C(C)C)C2
InChIInChI=1S/C22H32O2/c1-7-8-9-10-17-12-20(23)19-14-18(11-15(2)3)16(4)22(5,6)24-21(19)13-17/h11-13,23H,7-10,14H2,1-6H3
InChIKeyLVDCWLMMXFZPCK-UHFFFAOYSA-N
XLogP6.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.12
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

6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-1,10-diol
CID 145320341
(6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol
CID 102506268
(8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol
CID 172516483
2-(5-methylhex-4-enyl)-7-pentyl-4H-chromen-5-ol
CID 143003758
2,2-dimethyl-7-propyl-3,4-dihydrochromen-5-ol
CID 118325055
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
2-methyl-2-(4-methylpent-3-enyl)-7-propyl-3,4-dihydrochromen-5-ol
CID 142555224
(6aS,8R,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol
CID 163037832
(1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol
CID 143305828
25,26,27,28-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
CID 2724953
(6aR,10aR)-6,6,9,10a-tetramethyl-3-pentyl-7,8-dihydro-6aH-benzo[c]chromen-1-ol
CID 155591300
(6aS,9S,10aS)-6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 90678799

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-4-(2-methylprop-1-enyl)-8-pentyl-5H-1-benzoxepin-6-ol?
The IUPAC name of 2,2,3-trimethyl-4-(2-methylprop-1-enyl)-8-pentyl-5H-1-benzoxepin-6-ol (CID 131983359) is 2,2,3-trimethyl-4-(2-methylprop-1-enyl)-8-pentyl-5H-1-benzoxepin-6-ol.
What is the SMILES notation for 2,2,3-trimethyl-4-(2-methylprop-1-enyl)-8-pentyl-5H-1-benzoxepin-6-ol?
The canonical SMILES for 2,2,3-trimethyl-4-(2-methylprop-1-enyl)-8-pentyl-5H-1-benzoxepin-6-ol is CCCCCc1cc(O)c2c(c1)OC(C)(C)C(C)=C(C=C(C)C)C2.
What is the InChIKey of 2,2,3-trimethyl-4-(2-methylprop-1-enyl)-8-pentyl-5H-1-benzoxepin-6-ol?
The InChIKey is LVDCWLMMXFZPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-7-8-9-10-17-12-20(23)19-14-18(11-15(2)3)16(4)22(5,6)24-21(19)13-17/h11-13,23H,7-10,14H2,1-6H3.
What are the key properties of 2,2,3-trimethyl-4-(2-methylprop-1-enyl)-8-pentyl-5H-1-benzoxepin-6-ol?
2,2,3-trimethyl-4-(2-methylprop-1-enyl)-8-pentyl-5H-1-benzoxepin-6-ol has a molecular weight of 328.50 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-4-(2-methylprop-1-enyl)-8-pentyl-5H-1-benzoxepin-6-ol is sourced from PubChem (CID 131983359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).