(Z)-3,7-dimethyl-8-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)oct-6-enoic acid

C21H30O2 — CID 74627731

IUPAC(Z)-3,7-dimethyl-8-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)oct-6-enoic acid
SMILESC/C(=C/CCC(C)CC(=O)O)CC1CCCc2ccc(C)cc21
InChIInChI=1S/C21H30O2/c1-15(6-4-7-16(2)14-21(22)23)12-19-9-5-8-18-11-10-17(3)13-20(18)19/h6,10-11,13,16,19H,4-5,7-9,12,14H2,1-3H3,(H,22,23)/b15-6-
InChIKeyGOUFLTGKPRCDDK-UUASQNMZSA-N
MW314.47 g/mol
LogP5.64
Rot. Bonds7

About (Z)-3,7-dimethyl-8-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)oct-6-enoic acid

(Z)-3,7-dimethyl-8-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)oct-6-enoic acid (PubChem CID 74627731) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (Z)-3,7-dimethyl-8-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)oct-6-enoic acid.

Molecular Properties

Compound Name(Z)-3,7-dimethyl-8-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)oct-6-enoic acid
PubChem CID74627731
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(Z)-3,7-dimethyl-8-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)oct-6-enoic acid
SMILESC/C(=C/CCC(C)CC(=O)O)CC1CCCc2ccc(C)cc21
InChIInChI=1S/C21H30O2/c1-15(6-4-7-16(2)14-21(22)23)12-19-9-5-8-18-11-10-17(3)13-20(18)19/h6,10-11,13,16,19H,4-5,7-9,12,14H2,1-3H3,(H,22,23)/b15-6-
InChIKeyGOUFLTGKPRCDDK-UUASQNMZSA-N
XLogP5.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (Z)-3,7-dimethyl-8-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)oct-6-enoic acid?
The IUPAC name of (Z)-3,7-dimethyl-8-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)oct-6-enoic acid (CID 74627731) is (Z)-3,7-dimethyl-8-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)oct-6-enoic acid.
What is the SMILES notation for (Z)-3,7-dimethyl-8-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)oct-6-enoic acid?
The canonical SMILES for (Z)-3,7-dimethyl-8-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)oct-6-enoic acid is C/C(=C/CCC(C)CC(=O)O)CC1CCCc2ccc(C)cc21.
What is the InChIKey of (Z)-3,7-dimethyl-8-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)oct-6-enoic acid?
The InChIKey is GOUFLTGKPRCDDK-UUASQNMZSA-N. The full InChI is InChI=1S/C21H30O2/c1-15(6-4-7-16(2)14-21(22)23)12-19-9-5-8-18-11-10-17(3)13-20(18)19/h6,10-11,13,16,19H,4-5,7-9,12,14H2,1-3H3,(H,22,23)/b15-6-.
What are the key properties of (Z)-3,7-dimethyl-8-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)oct-6-enoic acid?
(Z)-3,7-dimethyl-8-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)oct-6-enoic acid has a molecular weight of 314.47 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-dimethyl-8-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)oct-6-enoic acid is sourced from PubChem (CID 74627731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).